Molecule ID: 20055043

IUPAC Name: 3-[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-7,18-dihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one

Description: The molecule is a member of the class of cardenolides that is 7,8-epoxycard-20(22)-enolide substituted by hydroxy groups at positions 3 and 14 (the 3beta,5beta,7beta stereoisomer). It has a role as an antineoplastic agent and a metabolite. It is a member of cardenolides, a secondary alcohol, a tertiary alcohol, an epoxy steroid, a 3beta-hydroxy steroid and a 14beta-hydroxy steroid.

SMILES: C[C@]12CC[C@H](O)C[C@H]1C[C@@H]1O[C@]13[C@@H]2CC[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@]31O

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

InChI: InChI=1S/C23H32O5/c1-20-6-3-15(24)10-14(20)11-18-23(28-18)17(20)5-7-21(2)16(4-8-22(21,23)26)13-9-19(25)27-12-13/h9,14-18,24,26H,3-8,10-12H2,1-2H3/t14-,15-,16+,17+,18-,20-,21+,22+,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 79.3 Ų
- LogP: 1.8