Molecule ID: 6437

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

Description: The molecule is a member of the class of cardenolides that is 5beta-card-20(22)-enolide which is substituted by hydroxy groups at the 3beta, 11alpha, and 14beta positions. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a member of cardenolides. It derives from a hydride of a 5beta-cardanolide.

SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O

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

InChI: InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 1.5