Molecule ID: 129011070

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

Description: The molecule is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 18. It has a role as a human urinary metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-5alpha-steroid, an androstanoid and a 18-hydroxy steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.

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

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

InChI: InChI=1S/C19H30O3/c1-18-8-6-13(21)10-12(18)2-3-14-15(18)7-9-19(11-20)16(14)4-5-17(19)22/h12,14-17,20,22H,2-11H2,1H3/t12-,14+,15-,16-,17-,18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 3.0