[(2R,3S,4S,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]ethyl]-2,3-bis(oxidanyl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] sulfate

Systemtic Name: [(2R,3S,4S,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]ethyl]-2,3-bis(oxidanyl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] sulfate Openeye Name: [(2R,3S,4S,5R,9R,10R,13R,14R,17R)-2,3-dihydroxy-17-[(1S)-1-[(2S,3S)-3-isobutyloxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] sulfate CAS Name: [(2R,3S,4S,5R,9R,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-(2-methylpropyl)-2-oxiranyl]ethyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] sulfate IUPAC Name: [(2R,3S,4S,5R,9R,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]ethyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] sulfate Traditional Name: [(2R,3S,4S,5R,9R,10R,13R,14R,17R)-2,3-dihydroxy-17-[(1S)-1-[(2S,3S)-3-isobutyloxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] sulfate Formula: C27H43O7S- MolecularWeight: 511.69112

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(O1)C(C)C2CCC3C2(CCC4C3=CCC5C4(CC(C(C5OS(=O)(=O)[O-])O)O)C)C

Isomeric SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(C[C@H]([C@@H]([C@H]4OS(=O)(=O)[O-])O)O)C)C)[C@H]5[C@@H](O5)CC(C)C

InChI

InChI=1S/C27H44O7S/c1-14(2)12-22-24(33-22)15(3)17-8-9-18-16-6-7-20-25(34-35(30,31)32)23(29)21(28)13-27(20,5)19(16)10-11-26(17,18)4/h6,14-15,17-25,28-29H,7-13H2,1-5H3,(H,30,31,32)/p-1/t15-,17+,18-,19-,20-,21+,22-,23-,24-,25-,26+,27+/m0/s1