Molecule ID: 68578

IUPAC Name: (8R,9S,13S,14S,17S)-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

Description: The molecule is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite and a rat metabolite. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols. It derives from a 17beta-estradiol.

SMILES: COc1c(O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12

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

InChI: InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1

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