Molecule ID: 251590

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

Description: The molecule is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 3 is replaced by an allyloxy group. It is a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from an estriol. It derives from a hydride of an estrane.

SMILES: C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](O)C[C@@H]12

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

InChI: InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19-,20+,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 49.7 Ų
- LogP: 3.4