[(3S,10R,13S,17S)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(3-sulfanylpropyl)azanium ethanoate

Systemtic Name: [(3S,10R,13S,17S)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(3-sulfanylpropyl)azanium ethanoate Openeye Name: [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(3-sulfanylpropyl)ammonium acetate CAS Name: [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(3-mercaptopropyl)ammonium acetate IUPAC Name: [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(3-sulfanylpropyl)azanium acetate Traditional Name: [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(3-mercaptopropyl)ammonium acetate Formula: C24H41NO3S MolecularWeight: 423.65224

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].CC12CCC3C(C1CCC2[NH2+]CCCS)CC=C4C3(CCC(C4)O)C

Isomeric SMILES

CC(=O)[O-].C[C@]12CCC3C(C1CC[C@@H]2[NH2+]CCCS)CC=C4[C@@]3(CC[C@@H](C4)O)C

InChI

InChI=1S/C22H37NOS.C2H4O2/c1-21-10-8-16(24)14-15(21)4-5-17-18-6-7-20(23-12-3-13-25)22(18,2)11-9-19(17)21;1-2(3)4/h4,16-20,23-25H,3,5-14H2,1-2H3;1H3,(H,3,4)/t16-,17?,18?,19?,20-,21-,22-;/m0./s1