Molecule ID: 164838

IUPAC Name: (5R,8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

Description: The molecule is a 17alpha-hydroxy-C21-steroid that is cortisol in which the 4-5 double bond has undergone formal hydrogenation to give the corresponding 5beta- steroid. It is a 21-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, an 11beta-hydroxy steroid, a 3-oxo-5beta-steroid, a primary alpha-hydroxy ketone, a triol, a secondary alcohol, a diketone, a 20-oxo steroid and a tertiary alpha-hydroxy ketone.

SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO

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

InChI: InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 94.8 Ų
- LogP: 2.1