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

Systemtic Name: [(2S,3S,5S,8R,9S,10S,13R,14S,16S,17R)-13-(hydroxymethyl)-10-methyl-17-[4-(2-methyl-1-propan-2-yl-cyclopropyl)butan-2-yl]-16-oxidanyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate Openeye Name: [(2S,3S,5S,8R,9S,10S,13R,14S,16S,17R)-16-hydroxy-13-(hydroxymethyl)-17-[3-(1-isopropyl-2-methyl-cyclopropyl)-1-methyl-propyl]-10-methyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate CAS Name: sulfuric acid [(2S,3S,5S,8R,9S,10S,13R,14S,16S,17R)-16-hydroxy-13-(hydroxymethyl)-10-methyl-17-[4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(2S,3S,5S,8R,9S,10S,13R,14S,16S,17R)-16-hydroxy-13-(hydroxymethyl)-10-methyl-17-[4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate Traditional Name: sulfuric acid [(2S,3S,5S,8R,9S,10S,13R,14S,16S,17R)-16-hydroxy-17-[3-(1-isopropyl-2-methyl-cyclopropyl)-1-methyl-propyl]-10-methyl-13-methylol-2-sulfoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C30H52O10S2 MolecularWeight: 636.85788

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC1(CCC(C)C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OS(=O)(=O)O)OS(=O)(=O)O)C)CO)O)C(C)C

Isomeric SMILES

CC1CC1(CCC(C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@@H]([C@H](C5)OS(=O)(=O)O)OS(=O)(=O)O)C)CO)O)C(C)C

InChI

InChI=1S/C30H52O10S2/c1-17(2)29(14-19(29)4)10-8-18(3)27-24(32)13-23-21-7-6-20-12-25(39-41(33,34)35)26(40-42(36,37)38)15-28(20,5)22(21)9-11-30(23,27)16-31/h17-27,31-32H,6-16H2,1-5H3,(H,33,34,35)(H,36,37,38)/t18?,19?,20-,21+,22-,23-,24-,25-,26-,27-,28-,29?,30+/m0/s1