Molecule ID: 102030

IUPAC Name: (3S,8R,9S,10R,13S,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

Description: The molecule is a 16alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid, a 3beta-hydroxy-Delta(5)-steroid and a secondary alpha-hydroxy ketone. It has a role as a human metabolite and a mouse metabolite.

SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](O)C[C@@H]12

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

InChI: InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 2.7