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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 14 results

Search term: C44H68O16 (Found by molecular formula)
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
29814543

18 of 20 defined stereocentres - 18/20 defined
InChI=1/C44H68O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h15,21-22,24-30,32-37,39-40,45,48-52H,9-14,16-19H2,1-8H3/t21-,22+,24+,25-,26+,27-,28?,29?,30+,32+,33-,34-,35+,36-,37-,39+,40+,42+,43-,44+/m1/s1
C44H68O16853.00113100
2318500

20 of 21 defined stereocentres - 20/21 defined
InChI=1/C44H68O16/c1-7-52-41(51)60-44-13-11-27(24-14-34(48)53-20-24)43(44,6)33(47)16-29-28(44)9-8-25-15-26(10-12-42(25,29)5)57-37-19-32(58-35-17-30(45)38(49)21(2)54-35)40(23(4)56-37)59-36-18-31(46)39(50)22(3)55-36/h14,21-23,25-33,35-40,45-47,49-50H,7-13,15-20H2,1-6H3/t21-,22-,23-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35-,36-,37-,38-,39-,40-,42+,43+,44?/m1/s1
C44H68O16853.0011199999982200
8163719

25 of 25 defined stereocentres - 25/25 defined
InChI=1/C44H68O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,19-21,23-41,45-52H,1,8-17H2,2-6H3/t19-,20-,21+,23+,24+,25-,26-,27+,28-,29+,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,42-,43-,44+/m0/s1
C44H68O16853.00112100
8616031

19 of 20 defined stereocentres - 19/20 defined
InChI=1/C44H68O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h15,21-22,24-30,32-37,39-40,45,48-52H,9-14,16-19H2,1-8H3/t21-,22+,24+,25-,26+,27-,28?,29-,30+,32+,33-,34-,35+,36-,37-,39+,40+,42+,43-,44+/m1/s1
C44H68O16853.00112100
8638687

17 of 20 defined stereocentres - 17/20 defined
InChI=1/C44H68O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h15,21-22,24-30,32-37,39-40,45,48-52H,9-14,16-19H2,1-8H3/t21-,22+,24+,25?,26+,27-,28?,29?,30+,32+,33-,34-,35+,36-,37-,39+,40+,42+,43-,44+/m1/s1
C44H68O16853.00112100
8852371

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C44H68O16/c1-39(37(52)55-7)15-17-44(38(53)56-8)18-16-42(4)22(23(44)19-39)9-10-26-40(2)13-12-27(41(3,21-45)25(40)11-14-43(26,42)5)58-35-31(50)32(24(46)20-57-35)59-36-30(49)28(47)29(48)33(60-36)34(51)54-6/h9,23-33,35-36,45-50H,10-21H2,1-8H3/t23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,35-,36+,39-,40-,41-,42+,43+,44-/m0/s1
C44H68O16853.00112100
8876109

16 of 19 defined stereocentres - 16/19 defined
InChI=1/C44H68O16/c1-20(46)57-22-17-41(6)25(40(4,5)34(22)53)11-12-43(8)26(41)10-9-21-27-35(54)39(2,3)13-15-44(27,16-14-42(21,43)7)38(55)60-37-33(52)31(50)29(48)24(59-37)19-56-36-32(51)30(49)28(47)23(18-45)58-36/h9,22-34,36-37,45,47-53H,10-19H2,1-8H3/t22-,23-,24-,25?,26-,27?,28-,29-,30+,31+,32-,33-,34-,36-,37+,41+,42-,43-,44?/m1/s1
C44H68O16853.00112100
8899589

23 of 25 defined stereocentres - 23/25 defined
InChI=1/C44H68O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,19-21,23-41,45-52H,1,8-17H2,2-6H3/t19-,20-,21+,23+,24+,25-,26-,27+,28?,29+,30?,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,42-,43-,44+/m0/s1
C44H68O16853.00112100
10242651

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C44H68O16/c1-20(46)57-22-17-41(6)25(40(4,5)34(22)53)11-12-43(8)26(41)10-9-21-27-35(54)39(2,3)13-15-44(27,16-14-42(21,43)7)38(55)60-37-33(52)31(50)29(48)24(59-37)19-56-36-32(51)30(49)28(47)23(18-45)58-36/h9,22-34,36-37,45,47-53H,10-19H2,1-8H3/t22-,23-,24-,25+,26-,27-,28-,29-,30+,31+,32-,33-,34-,36-,37+,41+,42-,43-,44+/m1/s1
C44H68O16853.00112210
10474759

Double-bond stereo

16 of 16 defined stereocentres - 16/16 defined
InChI=1/C44H68O16/c1-23-17-19-35-41(7,8)33(55-27(5)45)15-11-13-30-22-32(26(4)54-30)58-40(50)38(48)44(52)24(2)18-20-36(60-44)42(9,10)34(56-28(6)46)16-12-14-29-21-31(25(3)53-29)57-39(49)37(47)43(23,51)59-35/h11-14,23-26,29-38,47-48,51-52H,15-22H2,1-10H3/b13-11+,14-12+/t23-,24-,25-,26-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,43-,44-/m1/s1
C44H68O16853.00112200
25033406

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C44H68O16/c1-39(2,3)33(46)52-21-22-19-24(53-34(47)40(4,5)6)23-20-25(45)54-30(26(22)23)58-31-28(56-36(49)42(10,11)12)27(55-35(48)41(7,8)9)29(57-37(50)43(13,14)15)32(59-31)60-38(51)44(16,17)18/h19,23-24,26-32H,20-21H2,1-18H3/t23-,24+,26+,27+,28+,29-,30-,31+,32+/m0/s1
C44H68O16853.0011200000012200
71044169

16 of 18 defined stereocentres - 16/18 defined
InChI=1/C44H68O16/c1-39(2)12-14-44(38(55)60-37-32(53)31(52)30(51)25(19-45)57-37)15-13-42(6)21(22(44)17-39)8-9-27-41(5)18-23(46)35(40(3,4)26(41)10-11-43(27,42)7)59-36-33(54)34(24(47)20-56-36)58-29(50)16-28(48)49/h8,22-27,30-37,45-47,51-54H,9-20H2,1-7H3,(H,48,49)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,41-,42+,43+,44-/m0/s1
C44H68O16853.00111200
103885530

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C44H68O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h15,21-22,24-30,32-37,39-40,45,48-52H,9-14,16-19H2,1-8H3/t21-,22+,24+,25-,26+,27-,28+,29-,30+,32+,33-,34-,35+,36-,37-,39+,40+,42+,43-,44+/m1/s1
C44H68O16853.00111100
129159064

18 of 20 defined stereocentres - 18/20 defined
InChI=1/C44H68O16/c1-20(46)56-27-18-40(4,38(54)55)17-22-21-9-10-25-42(6)13-12-26(39(2,3)24(42)11-14-44(25,8)43(21,7)16-15-41(22,27)5)58-37-34(31(50)30(49)33(59-37)35(52)53)60-36-32(51)29(48)28(47)23(19-45)57-36/h9,22-34,36-37,45,47-51H,10-19H2,1-8H3,(H,52,53)(H,54,55)/t22-,23+,24?,25?,26-,27+,28+,29-,30-,31-,32+,33-,34+,36-,37+,40+,41+,42-,43+,44+/m0/s1
C44H68O16853.00111100

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