Molecule ID: 13267935

IUPAC Name: (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol

Description: The molecule is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 2 has been replaced by a hydroxy group and the phenolic hydrogen at position 3 has bee replaced by a methyl group. It has a role as a human urinary metabolite. It is a 2-hydroxy steroid, a 17beta-hydroxy steroid, a C19-steroid and an aromatic ether. It derives from a 17beta-estradiol.

SMILES: COc1cc2c(cc1O)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2

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

InChI: InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 49.7 Ų
- LogP: 4.0