Molecule ID: 101682087

IUPAC Name: 5-[(1R,2S,4R,6S,7R,10S,11S,14S,16R)-14-hydroxy-11-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one

Description: The molecule is a steroid lactone that has been used in the treatment of preeclampsia. A synthetic bufadienolide it is an antagonist of marinobufagenin (MBG) and differs from it by replacement of its 5beta-OH and 13beta-Me groups by hydrogen. It is a steroid lactone and an epoxy steroid. It derives from a bufanolide.

SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@H]2[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]213

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

InChI: InChI=1S/C23H30O4/c1-22-9-8-15(24)10-14(22)3-4-19-18(22)6-5-17-16(11-20-23(17,19)27-20)13-2-7-21(25)26-12-13/h2,7,12,14-20,24H,3-6,8-11H2,1H3/t14-,15+,16-,17-,18+,19-,20-,22+,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 59.1 Ų
- LogP: 3.3