(10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) carbamimidothioate; 4-methylbenzenesulfonic acid

Systemtic Name: (10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) carbamimidothioate; 4-methylbenzenesulfonic acid Openeye Name: 2-(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl)isothiourea; 4-methylbenzenesulfonic acid CAS Name: carbamimidothioic acid (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) ester; 4-methylbenzenesulfonic acid IUPAC Name: (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) carbamimidothioate; 4-methylbenzenesulfonic acid Traditional Name: 2-(17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl)isothiourea; tosylic acid Formula: C27H38N2O4S2 MolecularWeight: 518.73162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)SC(=N)N)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)SC(=N)N)C

InChI

InChI=1S/C20H30N2OS.C7H8O3S/c1-19-9-7-13(24-18(21)22)11-12(19)3-4-14-15-5-6-17(23)20(15,2)10-8-16(14)19;1-6-2-4-7(5-3-6)11(8,9)10/h3,13-16H,4-11H2,1-2H3,(H3,21,22);2-5H,1H3,(H,8,9,10)