Molecule ID: 129011069

IUPAC Name: (5S,8S,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

Description: The molecule is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional oxo susbstituent at position 19. It has a role as a human urinary metabolite. It is a 3-oxo-5alpha-steroid, an androstanoid, a 17beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.

SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2O

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

InChI: InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h11-12,14-17,22H,2-10H2,1H3/t12-,14-,15-,16-,17-,18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 2.3