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Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
Search Hits Limit:
Single/Multi-component
Isotopically Labeled
Additional Filters

Found 31 results

Search term: C49H75NO13 (Found by molecular formula)
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
9311801

Double-bond stereo

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1
C49H75NO13886.1187262400
16738622

Double-bond stereo

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1
C49H75NO13886.1187131600
32699909

Double-bond stereo

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13-,28-16-,33-15-/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1
C49H75NO13886.1187111000
23170599

Double-bond stereo

19 of 20 defined stereocentres - 19/20 defined
InChI=1/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26?,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1
C49H75NO13886.11875500
57261214

Double-bond stereo

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13-,28-16-,33-15-/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1
C49H75NO13886.11873200
76791258

18 of 18 defined stereocentres - 18/18 defined
InChI=1/C49H75NO13/c1-11-33(45(56)61-50-44(55)35-16-14-15-17-36(35)51)37-19-18-27(4)42(59-37)31(8)40(53)30(7)41(54)34(12-2)43-28(5)26-29(6)48(60-43)23-20-38(52)49(63-48)25-24-46(10,62-49)39-21-22-47(57,13-3)32(9)58-39/h14-17,20,23,27-34,37-40,42-43,51-53,57H,11-13,18-19,21-22,24-26H2,1-10H3,(H,50,55)/t27-,28-,29+,30-,31-,32-,33+,34-,37+,38+,39+,40+,42+,43-,46-,47+,48-,49-/m0/s1
C49H75NO13886.11872200
31105231

Double-bond stereo

19 of 20 defined stereocentres - 19/20 defined
InChI=1/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44?,45-,46+,48+,49+/m0/s1
C49H75NO13886.11872200
9391808

15 of 18 defined stereocentres - 15/18 defined
InChI=1/C49H75NO13/c1-15-35-48(10)40(49(21-22-49)26-57-48)29(4)37(51)27(2)24-46(8,55-13)41(63-45-38(52)34(50(11)12)23-28(3)58-45)30(5)39(31(6)43(53)60-35)61-36-25-47(9,56-14)42(32(7)59-36)62-44(54)33-19-17-16-18-20-33/h16-22,27-32,34-36,38-42,45,52H,15,23-26H2,1-14H3/t27?,28-,29?,30+,31-,32+,34+,35-,36+,38-,39+,40-,41-,42?,45+,46-,47-,48-/m1/s1
C49H75NO13886.11872100
8029980

Double-bond stereo

15 of 15 defined stereocentres - 15/15 defined
InChI=1/C49H75NO13/c1-28-14-10-9-11-15-29(2)39(52)26-36-19-17-34(7)49(60,63-36)46(57)47(58)50-21-13-12-16-37(50)48(59)62-41(31(4)24-35-18-20-38(51)42(25-35)61-8)27-40(53)30(3)23-33(6)44(55)45(56)43(54)32(5)22-28/h9-11,14-15,23,28,30-32,34-39,41-42,44-45,51-52,55-56,60H,12-13,16-22,24-27H2,1-8H3/b11-9+,14-10-,29-15+,33-23+/t28-,30-,31-,32-,34-,35-,36+,37+,38-,39+,41+,42-,44-,45+,49-/m1/s1
C49H75NO13886.11872100
8051789

Double-bond stereo

15 of 15 defined stereocentres - 15/15 defined
InChI=1/C49H75NO13/c1-28-14-10-9-11-15-29(2)39(52)26-36-19-17-34(7)49(60,63-36)46(57)47(58)50-21-13-12-16-37(50)48(59)62-42(31(4)24-35-18-20-38(51)41(54)25-35)27-40(53)30(3)23-33(6)44(56)45(61-8)43(55)32(5)22-28/h9-11,14-15,23,28,30-32,34-39,41-42,44-45,51-52,54,56,60H,12-13,16-22,24-27H2,1-8H3/b11-9+,14-10-,29-15+,33-23+/t28-,30-,31-,32-,34-,35+,36+,37+,38-,39+,41-,42+,44-,45+,49-/m1/s1
C49H75NO13886.11872100
8073238

Double-bond stereo

15 of 15 defined stereocentres - 15/15 defined
InChI=1/C49H75NO13/c1-28-14-11-10-12-15-29(2)40(60-8)26-36-19-17-34(7)49(59,63-36)46(56)47(57)50-21-13-16-37(50)48(58)62-41(31(4)24-35-18-20-38(51)42(25-35)61-9)27-39(52)30(3)23-33(6)44(54)45(55)43(53)32(5)22-28/h10-12,14-15,23,28,30-32,34-38,40-42,44-45,51,54-55,59H,13,16-22,24-27H2,1-9H3/b12-10+,14-11-,29-15+,33-23-/t28-,30-,31-,32-,34-,35+,36+,37+,38-,40+,41+,42-,44-,45+,49-/m1/s1
C49H75NO13886.11872100
8116583

Double-bond stereo

0 of 15 defined stereocentres - 0/15 defined
InChI=1/C49H75NO13/c1-28-14-11-10-12-15-29(2)40(60-8)26-36-19-17-34(7)49(59,63-36)46(56)47(57)50-21-13-16-37(50)48(58)62-41(31(4)24-35-18-20-38(51)42(25-35)61-9)27-39(52)30(3)23-33(6)44(54)45(55)43(53)32(5)22-28/h10-12,14-15,23,28,30-32,34-38,40-42,44-45,51,54-55,59H,13,16-22,24-27H2,1-9H3/b12-10+,14-11-,29-15+,33-23-
C49H75NO13886.11872100
8116584

Double-bond stereo

14 of 14 defined stereocentres - 14/14 defined
InChI=1/C49H75NO13/c1-30-17-13-11-9-10-12-14-18-36(59-6)28-37-22-20-34(5)49(58,63-37)46(55)47(56)50-24-16-15-19-38(50)48(57)62-41(32(3)26-35-21-23-39(51)42(27-35)60-7)29-40(52)31(2)25-33(4)44(54)45(61-8)43(30)53/h9-12,14,18,25,30-32,34-39,41-42,44-45,51,54,58H,13,15-17,19-24,26-29H2,1-8H3/b11-9-,12-10+,18-14+,33-25+/t30-,31-,32-,34-,35-,36-,37+,38+,39-,41+,42-,44-,45+,49-/m1/s1
C49H75NO13886.11872100
8138425

Double-bond stereo

0 of 15 defined stereocentres - 0/15 defined
InChI=1/C49H75NO13/c1-28-14-10-9-11-15-29(2)39(52)26-36-19-17-34(7)49(60,63-36)46(57)47(58)50-21-13-12-16-37(50)48(59)62-41(31(4)24-35-18-20-38(51)42(25-35)61-8)27-40(53)30(3)23-33(6)44(55)45(56)43(54)32(5)22-28/h9-11,14-15,23,28,30-32,34-39,41-42,44-45,51-52,55-56,60H,12-13,16-22,24-27H2,1-8H3/b11-9+,14-10-,29-15+,33-23+
C49H75NO13886.11872100
8209210

Double-bond stereo

15 of 15 defined stereocentres - 15/15 defined
InChI=1/C49H75NO13/c1-28-14-10-9-11-15-29(2)39(52)26-36-19-17-34(7)49(60,63-36)46(57)47(58)50-21-13-12-16-37(50)48(59)62-41(31(4)24-35-18-20-38(51)42(25-35)61-8)27-40(53)30(3)23-33(6)44(55)45(56)43(54)32(5)22-28/h9-11,14-15,23,28,30-32,34-39,41-42,44-45,51-52,55-56,60H,12-13,16-22,24-27H2,1-8H3/b11-9+,14-10-,29-15+,33-23+/t28-,30-,31-,32-,34-,35+,36+,37+,38-,39+,41+,42-,44-,45+,49-/m1/s1
C49H75NO13886.11872100
8299244

Double-bond stereo

17 of 20 defined stereocentres - 17/20 defined
InChI=1/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26?,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46?,48+,49?/m0/s1
C49H75NO13886.11872100
8481933

Double-bond stereo

0 of 15 defined stereocentres - 0/15 defined
InChI=1/C49H75NO13/c1-28-14-10-9-11-15-29(2)39(52)26-36-19-17-34(7)49(60,63-36)46(57)47(58)50-21-13-12-16-37(50)48(59)62-42(31(4)24-35-18-20-38(51)41(54)25-35)27-40(53)30(3)23-33(6)44(56)45(61-8)43(55)32(5)22-28/h9-11,14-15,23,28,30-32,34-39,41-42,44-45,51-52,54,56,60H,12-13,16-22,24-27H2,1-8H3/b11-9+,14-10-,29-15+,33-23+
C49H75NO13886.11872100
8503783

Double-bond stereo

14 of 15 defined stereocentres - 14/15 defined
InChI=1/C49H75NO13/c1-28-14-11-10-12-15-29(2)39(52)26-36-19-17-34(7)49(59,63-36)46(56)47(57)50-21-13-16-37(50)48(58)62-41(31(4)24-35-18-20-38(51)42(25-35)60-8)27-40(53)30(3)23-33(6)44(55)45(61-9)43(54)32(5)22-28/h10-12,14-15,23,28,30-32,34-39,41-42,44-45,51-52,55,59H,13,16-22,24-27H2,1-9H3/b12-10+,14-11-,29-15+,33-23-/t28-,30-,31-,32-,34-,35?,36+,37+,38+,39+,41+,42+,44-,45+,49-/m1/s1
C49H75NO13886.11872100
8638819

Double-bond stereo

14 of 15 defined stereocentres - 14/15 defined
InChI=1/C49H75NO13/c1-28-14-10-9-11-15-29(2)41(61-8)26-36-19-17-34(7)49(60,63-36)46(57)47(58)50-21-13-12-16-37(50)48(59)62-42(31(4)24-35-18-20-38(51)40(53)25-35)27-39(52)30(3)23-33(6)44(55)45(56)43(54)32(5)22-28/h9-11,14-15,23,28,30-32,34-38,40-42,44-45,51,53,55-56,60H,12-13,16-22,24-27H2,1-8H3/b11-9+,14-10-,29-15+,33-23+/t28-,30-,31-,32-,34-,35?,36+,37+,38+,40+,41+,42+,44-,45+,49-/m1/s1
C49H75NO13886.11872100
8661280

Double-bond stereo

14 of 15 defined stereocentres - 14/15 defined
InChI=1/C49H75NO13/c1-28-14-11-10-12-15-29(2)41(60-8)26-36-19-17-34(7)49(59,63-36)46(56)47(57)50-21-13-16-37(50)48(58)62-42(31(4)24-35-18-20-38(51)40(53)25-35)27-39(52)30(3)23-33(6)44(55)45(61-9)43(54)32(5)22-28/h10-12,14-15,23,28,30-32,34-38,40-42,44-45,51,53,55,59H,13,16-22,24-27H2,1-9H3/b12-10+,14-11-,29-15+,33-23-/t28-,30-,31-,32-,34-,35?,36+,37+,38+,40+,41+,42+,44-,45+,49-/m1/s1
C49H75NO13886.11872100
12

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