Molecule ID: 70697851

IUPAC Name: (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid

Description: The molecule is a tetracyclic triterpenoid that is a rearranged pentanortriterpenoid derived from cycloartane. Isolated from the leaves and stem of Schisandra lancifolia, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an oxaspiro compound, a tetracyclic triterpenoid, a gamma-lactone, a diol and a monocarboxylic acid.

SMILES: C[C@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]([C@](C)(O)CO)[C@@]4(CCC(=O)O4)C[C@H]3CC[C@]12C

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

InChI: InChI=1S/C25H40O6/c1-15(21(28)29)17-8-11-23(3)18-5-6-19(24(4,30)14-26)25(12-9-20(27)31-25)13-16(18)7-10-22(17,23)2/h15-19,26,30H,5-14H2,1-4H3,(H,28,29)/t15-,16+,17+,18-,19-,22+,23-,24+,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 4.1