Molecule ID: 451865

IUPAC Name: 3-[(3R,3aR,10bR)-3a,10b-dimethyl-3-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8-propan-2-ylidene-2,3,4,5-tetrahydro-1H-cyclohepta[e]inden-7-yl]propanoic acid

Description: The molecule is a terpene lactone isolated from the stems and roots of Kadsura lancilimba and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a terpene lactone, a tricyclic triterpenoid, a delta-lactone and a monocarboxylic acid.

SMILES: CC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(C=C(CCC(=O)O)C(=C(C)C)C=C4)CC[C@]23C)OC1=O

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

InChI: InChI=1S/C30H40O4/c1-18(2)23-9-10-25-22(17-21(23)8-12-27(31)32)13-15-29(5)24(14-16-30(25,29)6)20(4)26-11-7-19(3)28(33)34-26/h7,9-10,17,20,24,26H,8,11-16H2,1-6H3,(H,31,32)/t20-,24+,26-,29+,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 6.7