Molecule ID: 148381

IUPAC Name: (8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2,3,17-trione

Description: The molecule is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 2-hydroxyestrone. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid and a member of orthoquinones. It derives from a 2-hydroxyestrone.

SMILES: C[C@]12CC[C@@H]3C4=CC(=O)C(=O)C=C4CC[C@H]3[C@@H]1CCC2=O

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

InChI: InChI=1S/C18H20O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 51.2 Ų
- LogP: 1.5