Molecule ID: 52921569

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

Description: The molecule is a sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5beta-pregnan-20-one. It is a 20-oxo steroid, a sterol ester, a dicarboxylic acid monoester and a hemisuccinate.

SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C

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

InChI: InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17+,18+,19-,20+,21+,24+,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 80.7 Ų
- LogP: 4.9