Molecule ID: 482574

IUPAC Name: (1R,4aR,8aS)-6-[[(1R,2S,4aR,6R,7R,8aR)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]methyl]-1,4a-dimethyl-2,3,4,8a-tetrahydronaphthalene-1-carboxylic acid

Description: The molecule is a triterpenoid isolated from whole plants of Geum japonicum and has been shown to exhibit inhibitory activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is a triterpenoid, a secondary alcohol, a methyl ketone and a monocarboxylic acid.

SMILES: CC(=O)[C@]1(CC2=C[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@H]3C=C2)CC[C@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]2(C)[C@H]1C

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

InChI: InChI=1S/C30H46O5/c1-18-29(7)17-21(32)24(33)26(3,4)22(29)11-14-30(18,19(2)31)16-20-9-10-23-27(5,15-20)12-8-13-28(23,6)25(34)35/h9-10,15,18,21-24,32-33H,8,11-14,16-17H2,1-7H3,(H,34,35)/t18-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 94.8 Ų
- LogP: 5.2