Molecule ID: 5282360

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

Description: The molecule is a 4-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 4. It has a role as a metabolite. It derives from a 17beta-estradiol.

SMILES: C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O

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@@H1][Ring2][Ring1][Ring1][O]

InChI: InChI=1S/C18H24O3/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/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 60.7 Ų
- LogP: 3.7