Molecule ID: 9971251

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

Description: The molecule is a 4-hydroxy steroid that is estrone substituted by a hydroxy group at position 4. It has a role as an estrogen, a human urinary metabolite and a carcinogenic agent. It is a 4-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a catechol. It derives from an estrone.

SMILES: C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O

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

InChI: InChI=1S/C18H22O3/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/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 2.8