trisodium [(2S,3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylidene-heptan-2-yl]-10,13,14-trimethyl-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate

Systemtic Name: trisodium [(2S,3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylidene-heptan-2-yl]-10,13,14-trimethyl-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate Openeye Name: trisodium [(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-2,3-disulfonatooxy-17-[(1R)-1,5,5-trimethyl-4-methylene-hexyl]-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate CAS Name: trisodium [(2S,3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methyleneheptan-2-yl]-10,13,14-trimethyl-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate IUPAC Name: trisodium [(2S,3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-10,13,14-trimethyl-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate Traditional Name: trisodium [(2S,3S,5S,6S,8S,10S,13R,14S,17R)-17-[(1R)-4-tert-butyl-1-methyl-pent-4-enyl]-10,13,14-trimethyl-2,3-disulfato-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate Formula: C30H47Na3O12S3 MolecularWeight: 764.85129

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=C)C(C)(C)C)C1CCC2(C1(CC=C3C2CC(C4C3(CC(C(C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C)C.[Na+].[Na+].[Na+]

Isomeric SMILES

C[C@H](CCC(=C)C(C)(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C)C.[Na+].[Na+].[Na+]

InChI

InChI=1S/C30H50O12S3.3Na/c1-18(9-10-19(2)27(3,4)5)20-11-13-30(8)22-15-24(40-43(31,32)33)23-16-25(41-44(34,35)36)26(42-45(37,38)39)17-28(23,6)21(22)12-14-29(20,30)7;;;/h12,18,20,22-26H,2,9-11,13-17H2,1,3-8H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/t18-,20-,22-,23-,24+,25+,26+,28-,29-,30+;;;/m1.../s1