[(3R,4S,5S,8R,9S,10R,13S,14S,17S)-4-acetyloxy-5-bromanyl-13-methyl-3-oxidanyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

Systemtic Name: [(3R,4S,5S,8R,9S,10R,13S,14S,17S)-4-acetyloxy-5-bromanyl-13-methyl-3-oxidanyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate Openeye Name: [(3R,4S,5S,8R,9S,10R,13S,14S,17S)-4-acetoxy-5-bromo-3-hydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate CAS Name: acetic acid [(3R,4S,5S,8R,9S,10R,13S,14S,17S)-4-acetyloxy-5-bromo-3-hydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester IUPAC Name: [(3R,4S,5S,8R,9S,10R,13S,14S,17S)-4-acetyloxy-5-bromo-3-hydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate Traditional Name: acetic acid [(3R,4S,5S,8R,9S,10R,13S,14S,17S)-4-acetoxy-5-bromo-3-hydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester Formula: C22H33BrO5 MolecularWeight: 457.39842

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1CCC2C1(CCC3C2CCC4(C3CCC(C4OC(=O)C)O)Br)C

Isomeric SMILES

CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@]4([C@@H]3CC[C@H]([C@@H]4OC(=O)C)O)Br)C

InChI

InChI=1S/C22H33BrO5/c1-12(24)27-19-7-5-16-14-9-11-22(23)17(15(14)8-10-21(16,19)3)4-6-18(26)20(22)28-13(2)25/h14-20,26H,4-11H2,1-3H3/t14-,15+,16+,17-,18-,19+,20+,21+,22+/m1/s1