[(2S,3S,4R,10S,13R,14S,17R)-17-[(2R)-5,5-diethyl-6-methyl-hept-6-en-2-yl]-10,13,14-trimethyl-4-oxidanyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate

Systemtic Name: [(2S,3S,4R,10S,13R,14S,17R)-17-[(2R)-5,5-diethyl-6-methyl-hept-6-en-2-yl]-10,13,14-trimethyl-4-oxidanyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate Openeye Name: [(2S,3S,4R,10S,13R,14S,17R)-17-[(1R)-4,4-diethyl-1,5-dimethyl-hex-5-enyl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate CAS Name: sulfuric acid [(2S,3S,4R,10S,13R,14S,17R)-17-[(2R)-5,5-diethyl-6-methylhept-6-en-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] ester IUPAC Name: [(2S,3S,4R,10S,13R,14S,17R)-17-[(2R)-5,5-diethyl-6-methylhept-6-en-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate Traditional Name: sulfuric acid [(2S,3S,4R,10S,13R,14S,17R)-17-[(1R)-4,4-diethyl-1,5-dimethyl-hex-5-enyl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfoxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] ester Formula: C32H54O13S3 MolecularWeight: 742.95836

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(CCC(C)C1CCC2(C1(CC=C3C2CC(C4C3(CC(C(C4O)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C)C(=C)C

Isomeric SMILES

CCC(CC)(CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC=C3C2CC(C4[C@@]3(C[C@@H]([C@H]([C@@H]4O)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C)C(=C)C

InChI

InChI=1S/C32H54O13S3/c1-9-32(10-2,19(3)4)16-11-20(5)21-12-14-31(8)23-17-24(43-46(34,35)36)26-27(33)28(45-48(40,41)42)25(44-47(37,38)39)18-29(26,6)22(23)13-15-30(21,31)7/h13,20-21,23-28,33H,3,9-12,14-18H2,1-2,4-8H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)/t20-,21-,23?,24?,25+,26?,27-,28-,29-,30-,31+/m1/s1