Molecule ID: 440316

IUPAC Name: (1R,2S,10S,11S,14S,15S,17R)-14-acetyl-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one

Description: The molecule is an epoxy steroid that is pregn-4-ene-3,20-dione which has an epoxy group whose oxygen is attached to the 9alpha and 11alpha-positions. It is a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and an epoxy steroid. It derives from a hydride of a pregnane.

SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34O[C@@H]4C[C@]12C

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

InChI: InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 46.7 Ų
- LogP: 1.9