Molecule ID: 13537150

IUPAC Name: [(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

Description: The molecule is a steroid ester that is the 3,12-diacetyl derivative of digoxigenin. It is a 14beta-hydroxy steroid and a steroid ester. It derives from a digoxigenin.

SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1

SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][O][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring2][Ring1][Ring2][Ring1][N][O][C][Ring2][Ring1][=C]

InChI: InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21-,22+,23-,25+,26+,27+/m1/s1

Molecular Properties:
- Polar Surface Area: 99.1 Ų
- LogP: 2.2