Molecule ID: 17756757

IUPAC Name: methyl (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate

Description: The molecule is a steroid acid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone-16-carboxylic acid.

SMILES: COC(=O)C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

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

InChI: InChI=1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16?,17-,19+,21-,22-,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: 1.1