Molecule ID: 5461066

IUPAC Name: (1R,2S,5S,6S,14R,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one

Description: The molecule is a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid and a primary alpha-hydroxy ketone. It derives from an aldosterone.

SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H]2C[C@]3(C(O)O2)[C@@H](C(=O)CO)CC[C@@H]13

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

InChI: InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19?,20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 1.3