Molecule ID: 54053901

IUPAC Name: (1R,8S,9S,10R,13S,14S,17S)-1,17-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 1beta-position. A metabolite of testosterone. It is an androstanoid, a 1-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a testosterone.

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

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

InChI: InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/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: 2.3