[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-10,13-dimethyl-3,8,14,17-tetrakis(oxidanyl)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2-(methylamino)benzoate

Systemtic Name: [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-10,13-dimethyl-3,8,14,17-tetrakis(oxidanyl)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2-(methylamino)benzoate Openeye Name: [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-12-acetoxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2-(methylamino)benzoate CAS Name: 2-(methylamino)benzoic acid [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] ester IUPAC Name: [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2-(methylamino)benzoate Traditional Name: 2-(methylamino)benzoic acid [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-12-acetoxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] ester Formula: C31H43NO8 MolecularWeight: 557.67502

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C)C)O)O)OC(=O)C5=CC=CC=C5NC

Isomeric SMILES

C[C@@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C)C)O)O)OC(=O)C5=CC=CC=C5NC

InChI

InChI=1S/C31H43NO8/c1-18(39-26(35)22-8-6-7-9-23(22)32-5)29(36)14-15-31(38)28(29,4)25(40-19(2)33)17-24-27(3)12-11-21(34)16-20(27)10-13-30(24,31)37/h6-10,18,21,24-25,32,34,36-38H,11-17H2,1-5H3/t18-,21-,24+,25+,27-,28+,29+,30-,31+/m0/s1