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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 12 results

Search term: C49H74N10O12 (Found by molecular formula)
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
393078

Double-bond stereo

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
C49H74N10O12995.1717377000
4941647

Double-bond stereo

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37+,38-,40+/m0/s1
C49H74N10O12995.1717101187762
29342071

Double-bond stereo

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34+,35-,36+,37-,38-,40+/m0/s1
C49H74N10O12995.17175400
8052130

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C49H74N10O12/c1-5-29(4)41(47(68)53-34(20-21-40(52)62)43(64)54-35(49(70)71)14-9-10-22-50)58-46(67)39-15-11-23-59(39)48(69)37(24-28(2)3)56-44(65)36(26-31-16-18-32(61)19-17-31)55-45(66)38(27-60)57-42(63)33(51)25-30-12-7-6-8-13-30/h6-8,12-13,16-19,28-29,33-39,41,60-61H,5,9-11,14-15,20-27,50-51H2,1-4H3,(H2,52,62)(H,53,68)(H,54,64)(H,55,66)(H,56,65)(H,57,63)(H,58,67)(H,70,71)/t29-,33-,34-,35-,36-,37-,38-,39-,41-/m0/s1
C49H74N10O12995.17172100
8685600

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C49H74N10O12/c1-9-33-44(64)53-31(7)43(63)57-36(19-17-27(2)3)46(66)59-38(48(69)70)26-41(61)55-35(16-13-23-52-49(50)51)45(65)56-34(30(6)42(62)58-37(47(67)68)21-22-40(60)54-33)20-18-28(4)24-29(5)39(71-8)25-32-14-11-10-12-15-32/h9-12,14-15,18,20,24,27,29-31,34-39H,13,16-17,19,21-23,25-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,63)(H,58,62)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b20-18+,28-24+,33-9-/t29-,30-,31-,34-,35-,36-,37+,38+,39-/m0/s1
C49H74N10O12995.17172100
9369050

Double-bond stereo

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C49H74N10O12/c1-9-27(3)24-37-46(66)59-38(48(69)70)26-41(61)55-35(17-14-22-52-49(50)51)45(65)56-34(19-18-28(4)23-29(5)39(71-8)25-32-15-12-11-13-16-32)30(6)42(62)57-36(47(67)68)20-21-40(60)54-33(10-2)44(64)53-31(7)43(63)58-37/h10-13,15-16,18-19,23,27,29-31,34-39H,9,14,17,20-22,24-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,62)(H,58,63)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,28-23+,33-10+/t27-,29-,30-,31+,34-,35-,36+,37-,38+,39-/m0/s1
C49H74N10O12995.17172100
114391814

Double-bond stereo

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18u,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
C49H74N10O12995.17172200
114951785

Double-bond stereo

9 of 10 defined stereocentres - 9/10 defined
InChI=1/C49H74N10O12/c1-26(2)23-36-44(64)57-40(48(69)70)30(6)41(61)55-35(17-14-22-53-49(51)52)46(66)59(37(47(67)68)20-21-39(60)58(9)32(8)43(63)54-31(7)42(62)56-36)45(65)29(5)34(50)19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25,50H2,1-7,9-10H3,(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H,67,68)(H,69,70)(H4,51,52,53)/b19-18+,27-24+/t28-,29?,30-,31+,34-,35-,36-,37-,38-,40+/m0/s1
C49H74N10O12995.17171100
57643582

Double-bond stereo

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C49H74N10O12/c1-26(2)23-36-45(66)57-40(48(70)71)30(6)41(62)55-35(17-14-22-52-49(50)51)44(65)54-34(19-18-27(3)24-28(4)38(60)25-33-15-12-11-13-16-33)29(5)46(67)59(10)37(47(68)69)20-21-39(61)58(9)32(8)43(64)53-31(7)42(63)56-36/h11-13,15-16,18-19,24,26,28-31,34-38,40,60H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,63)(H,57,66)(H,68,69)(H,70,71)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31-,34-,35-,36-,37+,38-,40+/m0/s1
C49H74N10O12995.17171100
78436311

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C49H74N10O12/c1-9-33-44(64)53-31(7)43(63)57-36(19-17-27(2)3)46(66)59-38(48(69)70)26-41(61)55-35(16-13-23-52-49(50)51)45(65)56-34(30(6)42(62)58-37(47(67)68)21-22-40(60)54-33)20-18-28(4)24-29(5)39(71-8)25-32-14-11-10-12-15-32/h9-12,14-15,18,20,24,27,29-31,34-39H,13,16-17,19,21-23,25-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,63)(H,58,62)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b20-18+,28-24+,33-9-/t29-,30-,31+,34-,35-,36-,37+,38+,39-/m0/s1
C49H74N10O12995.17171100
78438520

Double-bond stereo

9 of 10 defined stereocentres - 9/10 defined
InChI=1/C49H74N10O12/c1-9-27(3)24-37-46(66)59-38(48(69)70)26-41(61)55-35(17-14-22-52-49(50)51)45(65)56-34(19-18-28(4)23-29(5)39(71-8)25-32-15-12-11-13-16-32)30(6)42(62)57-36(47(67)68)20-21-40(60)54-33(10-2)44(64)53-31(7)43(63)58-37/h10-13,15-16,18-19,23,27,29-31,34-39H,9,14,17,20-22,24-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,62)(H,58,63)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,28-23+,33-10+/t27-,29-,30-,31+,34?,35-,36+,37-,38+,39-/m0/s1
C49H74N10O12995.17171100

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