[(2-isothiocyanatophenyl)carbonylamino] (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Systemtic Name: [(2-isothiocyanatophenyl)carbonylamino] (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate Openeye Name: [(2-isothiocyanatobenzoyl)amino] (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate CAS Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid [[(2-isothiocyanatophenyl)-oxomethyl]amino] ester IUPAC Name: [(2-isothiocyanatobenzoyl)amino] (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate Traditional Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid [(2-isothiocyanatobenzoyl)amino] ester Formula: C32H44N2O6S MolecularWeight: 584.76656

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)ONC(=O)C1=CC=CC=C1N=C=S)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C

Isomeric SMILES

C[C@H](CCC(=O)ONC(=O)C1=CC=CC=C1N=C=S)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C

InChI

InChI=1S/C32H44N2O6S/c1-18(8-11-28(38)40-34-30(39)21-6-4-5-7-25(21)33-17-41)22-9-10-23-29-24(16-27(37)32(22,23)3)31(2)13-12-20(35)14-19(31)15-26(29)36/h4-7,18-20,22-24,26-27,29,35-37H,8-16H2,1-3H3,(H,34,39)/t18-,19+,20-,22-,23+,24+,26-,27+,29+,31+,32-/m1/s1