Molecule ID: 11954142

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

Description: The molecule is a steroid ester that is 5beta-pregnane substituted by an oxo group at position 20 and acetoxy groups at positions 3 and 12. It is a steroid ester, an acetate ester and a 20-oxo steroid. It derives from a hydride of a 5beta-pregnane.

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](C(C)=O)CC[C@@H]32)C1

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

InChI: InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 69.7 Ų
- LogP: 4.7