Molecule ID: 114920

IUPAC Name: (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Description: The molecule is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 11beta-position. It has a role as a bacterial xenobiotic metabolite, a human xenobiotic metabolite and a marine metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, an androstanoid, a C19-steroid and an 11beta-hydroxy steroid. It derives from a testosterone.

SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O

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

InChI: InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 2.2