Molecule ID: 44560613

IUPAC Name: (9R,13R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

Description: The molecule is a tetracyclic triterpenoid isolated from Schisandra and Kadsura longipedunculata. It has been shown to exhibit inhibitory activity against HIV protease. It has a role as a metabolite and a HIV protease inhibitor. It is a tetracyclic triterpenoid and a delta-lactone.

SMILES: CC1=CC[C@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)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][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring1][#C][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][O][C][Ring2][Ring1][S][=O]

InChI: InChI=1S/C30H40O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3/t19-,22+,23+,25+,29+,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 6.3