4-[[(3R,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]sulfanyl-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[[(3R,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]sulfanyl-4-oxidanylidene-butanoic acid Openeye Name: 4-[[(3R,5S,10S,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]sulfanyl-4-oxo-butanoic acid CAS Name: 4-[[[(3R,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thio]-4-oxobutanoic acid IUPAC Name: 4-[[(3R,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]sulfanyl-4-oxobutanoic acid Traditional Name: 4-[[[(3R,5S,10S,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thio]-4-keto-butyric acid Formula: C31H53NO3S MolecularWeight: 519.82242

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NSC(=O)CCC(=O)O)C)C

Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@H](C4)NSC(=O)CCC(=O)O)C)C

InChI

InChI=1S/C31H53NO3S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-36-29(35)14-13-28(33)34)15-17-30(22,4)27(24)16-18-31(25,26)5/h20-27,32H,6-19H2,1-5H3,(H,33,34)/t21-,22+,23-,24?,25-,26?,27?,30+,31-/m1/s1