Molecule ID: 11712351

IUPAC Name: (3R,7R,10S,16R,18S,19S,20S)-9,9,19-trimethyl-18-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,17-trioxahexacyclo[11.10.0.03,7.03,10.014,21.016,20]tricosa-1(13),11,14(21),22-tetraen-5-one

Description: The molecule is a terpene lactone that is a bisnortriterpenoid possessing an aromatic ring. It is isolated from the leaves and stems of Schisandra rubriflora and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a hexacyclic triterpenoid, a terpene lactone, a cyclic ether and a gamma-lactone.

SMILES: CC1=C[C@@H]([C@H]2O[C@@H]3Cc4c(ccc5c4C=C[C@H]4C(C)(C)O[C@@H]6CC(=O)O[C@@]64C5)[C@@H]3[C@@H]2C)OC1=O

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

InChI: InChI=1S/C28H30O6/c1-13-9-20(32-26(13)30)25-14(2)24-17-6-5-15-12-28-21(8-7-16(15)18(17)10-19(24)31-25)27(3,4)33-22(28)11-23(29)34-28/h5-9,14,19-22,24-25H,10-12H2,1-4H3/t14-,19+,20-,21-,22+,24-,25-,28+/m0/s1

Molecular Properties:
- Polar Surface Area: 71.1 Ų
- LogP: 3.6