Molecule ID: 114862

IUPAC Name: (8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione

Description: The molecule is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 4-hydroxyestrone. It has a role as a human metabolite. It is a member of orthoquinones, a 17-oxo steroid and a 3-oxo-Delta(1) steroid.

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

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

InChI: InChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 51.2 Ų
- LogP: 1.9