[(2S,3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxy-heptan-2-yl]-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate

Systemtic Name: [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxy-heptan-2-yl]-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate Openeye Name: [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1R)-5-methyl-1-(sulfooxymethyl)hexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate CAS Name: sulfuric acid [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] ester IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate Traditional Name: sulfuric acid [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1R)-5-methyl-1-(sulfoxymethyl)hexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] ester Formula: C27H48O9S2 MolecularWeight: 580.79462

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(COS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)OS(=O)(=O)O)C)C

Isomeric SMILES

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

InChI

InChI=1S/C27H48O9S2/c1-17(2)6-5-7-18(16-35-37(29,30)31)21-10-11-22-20-9-8-19-14-24(28)25(36-38(32,33)34)15-27(19,4)23(20)12-13-26(21,22)3/h17-25,28H,5-16H2,1-4H3,(H,29,30,31)(H,32,33,34)/t18-,19-,20-,21+,22-,23-,24-,25-,26+,27-/m0/s1