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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 27 results

Search term: C42H64O16 (Found by molecular formula)
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
34991136

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H64O16/c1-37(2)21-8-11-42(7)32(20(44)14-18-19-15-38(3,17-43)16-22(45)39(19,4)12-13-41(18,42)6)40(21,5)10-9-23(37)55-36-31(27(49)26(48)30(57-36)34(53)54)58-35-28(50)24(46)25(47)29(56-35)33(51)52/h14,19,21-32,35-36,43,45-50H,8-13,15-17H2,1-7H3,(H,51,52)(H,53,54)/t19-,21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,35-,36+,38+,39+,40-,41+,42+/m0/s1
C42H64O16824.94881000
29814573

18 of 20 defined stereocentres - 18/20 defined
InChI=1/C42H64O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,18,20-32,34-35,43,45-51H,8-17H2,1-6H3,(H,52,53)/t20-,21-,22+,23?,24?,25+,26-,27-,28-,29+,30+,31-,32-,34-,35-,38-,39+,40+,41+,42-/m0/s1
C42H64O16824.9487500
65047953

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C42H64O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7-8,22-34,43-50H,9-19H2,1-6H3,(H,51,52)/t22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1
C42H64O16824.9484300
74886479

0 of 19 defined stereocentres - 0/19 defined
InChI=1/C42H64O16/c1-37(2)21-9-11-41(6)22(8-7-19-20-17-39(4,36(53)54)14-13-38(20,3)15-16-40(19,41)5)42(21,18-43)12-10-23(37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h17,19,21-31,34-35,43-48H,7-16,18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)
C42H64O16824.9483300
10315179

Double-bond stereo

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C42H64O16/c1-23(43)31-20-28-16-25(17-34(46)53-10)36(48)42(51,58-28)39(5,6)12-11-27-13-24(15-33(45)52-9)14-30(54-27)22-41(50)40(7,8)32(56-37(49)38(2,3)4)21-29(57-41)18-26(44)19-35(47)55-31/h11-12,15,17,23,26-32,36,43-44,48,50-51H,13-14,16,18-22H2,1-10H3/b12-11+,24-15+,25-17+/t23-,26-,27+,28+,29-,30+,31-,32+,36+,41+,42-/m1/s1
C42H64O16824.9483300
8661001

Double-bond stereo

0 of 13 defined stereocentres - 0/13 defined
InChI=1/C42H64O16/c1-5-7-17-32(48)54-23-31-35(50)36(51)37(52)42(56-31)58-39-30(22-44)55-40(34-26(21-43)19-27(45)20-29(34)47)38(53)41(39)57-33(49)18-13-9-12-16-28(46)25(4)15-11-8-10-14-24(3)6-2/h9-10,12-14,18-20,24-25,28,30-31,35-47,50-53H,5-8,11,15-17,21-23H2,1-4H3/b12-9+,14-10+,18-13+
C42H64O16824.9483200
9139117

Double-bond stereo

9 of 13 defined stereocentres - 9/13 defined
InChI=1/C42H64O16/c1-5-7-17-32(48)54-23-31-35(50)36(51)37(52)42(56-31)58-39-30(22-44)55-40(34-26(21-43)19-27(45)20-29(34)47)38(53)41(39)57-33(49)18-13-9-12-16-28(46)25(4)15-11-8-10-14-24(3)6-2/h9-10,12-14,18-20,24-25,28,30-31,35-47,50-53H,5-8,11,15-17,21-23H2,1-4H3/b12-9+,14-10+,18-13+/t24?,25?,28?,30-,31-,35+,36+,37-,38+,39-,40?,41-,42+/m1/s1
C42H64O16824.9482100
9529775

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H64O16/c1-20-36(44)29(47-6)14-34(52-20)57-38-22(3)54-35(16-31(38)49-8)58-37-21(2)53-33(15-30(37)48-7)55-28-13-23-9-11-25-26(40(23,4)17-27(28)43)12-10-24-18-50-41(5)42(24,46)32(19-51-41)56-39(25)45/h9,18,20-22,25-38,43-44,46H,10-17,19H2,1-8H3/t20-,21-,22+,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+,36-,37-,38-,40+,41+,42+/m1/s1
C42H64O16824.9482100
10142474

18 of 18 defined stereocentres - 18/18 defined
InChI=1/C42H64O16/c1-18-27(47)29(49)31(51)35(55-18)58-32-30(50)28(48)23(17-43)57-36(32)56-22-14-20-19(38(4,5)34(22)52)10-11-24-39(6)15-21(44)33(40(39,7)16-26(46)41(20,24)8)42(9,54)25(45)12-13-37(2,3)53/h10,14,18,20-21,23-24,27-33,35-36,43-44,47-51,53-54H,11-13,15-17H2,1-9H3/t18-,20-,21-,23-,24+,27-,28-,29-,30-,31-,32-,33+,35+,36-,39+,40-,41+,42+/m1/s1
C42H64O16824.9482200
4884862

19 of 20 defined stereocentres - 19/20 defined
InChI=1/C42H64O16/c1-17-26(45)28(47)30(49)35(54-17)58-31-29(48)27(46)23(16-43)57-36(31)56-20-12-19-18(37(2,3)33(20)50)10-11-24-39(6)13-21-32(40(39,7)15-25(44)42(19,24)9)41(8,53)14-22(55-21)34(51)38(4,5)52/h10,12,17,19,21-24,26-32,34-36,43,45-49,51-53H,11,13-16H2,1-9H3/t17-,19-,21-,22-,23-,24+,26+,27-,28-,29-,30-,31-,32+,34?,35+,36-,39+,40-,41+,42+/m1/s1
C42H64O16824.9482200
4884885

16 of 20 defined stereocentres - 16/20 defined
InChI=1/C42H64O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7,20-31,34-35,43-48H,8-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)/t20?,21?,22?,23-,24+,25-,26-,27+,28+,29-,30-,31+,34-,35+,37+,38-,39-,40+,41?,42+/m0/s1
C42H64O16824.9482200
8254697

19 of 20 defined stereocentres - 19/20 defined
InChI=1/C42H64O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19-31,34-35,43-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,20-,21?,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1
C42H64O16824.9482100
82964578

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C42H64O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7-8,22-34,43-50H,9-19H2,1-6H3,(H,51,52)/t22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m1/s1
C42H64O16824.9482100
98651707

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H64O16/c1-37(2)21-8-11-42(7)32(20(44)14-18-19-15-38(3,17-43)16-22(45)39(19,4)12-13-41(18,42)6)40(21,5)10-9-23(37)55-36-31(27(49)26(48)30(57-36)34(53)54)58-35-28(50)24(46)25(47)29(56-35)33(51)52/h14,19,21-32,35-36,43,45-50H,8-13,15-17H2,1-7H3,(H,51,52)(H,53,54)/t19-,21+,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32-,35+,36-,38-,39-,40+,41-,42-/m1/s1
C42H64O16824.9482200
58921334

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H64O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7,20-31,34-35,43-48H,8-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)/t20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,34+,35-,37-,38+,39+,40-,41-,42-/m1/s1
C42H64O16824.9482200
114967328

17 of 19 defined stereocentres - 17/19 defined
InChI=1/C42H64O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21,23-34,43-44,46-50H,8-19H2,1-6H3,(H,51,52)/t21-,23+,24+,25?,26?,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1
C42H64O16824.9482200
115015773

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H64O16/c1-37(2)21-8-11-42(7)32(20(44)14-18-19-15-38(3,17-43)16-22(45)39(19,4)12-13-41(18,42)6)40(21,5)10-9-23(37)55-36-31(27(49)26(48)30(57-36)34(53)54)58-35-28(50)24(46)25(47)29(56-35)33(51)52/h14,19,21-32,35-36,43,45-50H,8-13,15-17H2,1-7H3,(H,51,52)(H,53,54)/t19-,21-,22-,23+,24-,25-,26-,27-,28+,29-,30-,31+,32+,35-,36+,38-,39+,40-,41+,42+/m0/s1
C42H64O16824.9481100
58921473

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H64O16/c1-37(2)21-8-11-42(7)32(20(44)14-18-19-15-38(3,17-43)16-22(45)39(19,4)12-13-41(18,42)6)40(21,5)10-9-23(37)55-36-31(27(49)26(48)30(57-36)34(53)54)58-35-28(50)24(46)25(47)29(56-35)33(51)52/h14,19,21-32,35-36,43,45-50H,8-13,15-17H2,1-7H3,(H,51,52)(H,53,54)/t19-,21-,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,35+,36-,38-,39+,40+,41+,42-/m0/s1
C42H64O16824.9481100
113609939

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H64O16/c1-37(2)21-8-11-42(7)32(20(44)14-18-19-15-38(3,17-43)16-22(45)39(19,4)12-13-41(18,42)6)40(21,5)10-9-23(37)55-36-31(27(49)26(48)30(57-36)34(53)54)58-35-28(50)24(46)25(47)29(56-35)33(51)52/h14,19,21-32,35-36,43,45-50H,8-13,15-17H2,1-7H3,(H,51,52)(H,53,54)/t19-,21-,22+,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-,35-,36-,38+,39-,40-,41+,42+/m0/s1
C42H64O16824.9481100
12

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