Molecule ID: 11222

IUPAC Name: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Description: The molecule is a 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18. It has a role as a human metabolite and a mouse metabolite. It is a 18-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo steroid and a primary alpha-hydroxy ketone. It derives from a corticosterone.

SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@@H]12

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

InChI: InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 94.8 Ų
- LogP: 0.7