Molecule ID: 53957771

IUPAC Name: 3-[(8R,9S,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Description: The molecule is a steroid lactone that is a C23 steroid with methyl groups at C-10 and C-13 and a butenolide ring at C-17. It is a steroid fundamental parent and a member of cardenolides.

SMILES: C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@H]1CC[C@@H]2C1=CC(=O)OC1

SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][=C][C][C][C][C][C][C][C][C@@][Ring1][=Branch1][Ring1][#Branch2][C][C@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]

InChI: InChI=1S/C23H34O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h13,16-20H,3-12,14H2,1-2H3/t16?,17-,18+,19+,20-,22-,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 6.7