Molecule ID: 259693

IUPAC Name: (7R,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7,17-triol

Description: The molecule is a 7alpha-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 7. It has a role as a human xenobiotic metabolite. It is a 7alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane.

SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](O)[C@H]3[C@@H]1CC[C@@H]2O

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

InChI: InChI=1S/C18H24O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-17,19-21H,4-7,9H2,1H3/t13-,14+,15-,16+,17-,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 60.7 Ų
- LogP: 2.9