Molecule ID: 49770533

IUPAC Name: methyl 3-[(3aR,6R,7R,9bR)-6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate

Description: The molecule is a tricyclic triterpenoid that is 3,4-seco-lanosta-8,24-diene-26,22-olide 3-methylester substituted by an acetoxy group at position 19 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a HIV protease inhibitor and a fungal metabolite. It is an acetate ester, a tertiary alcohol, a tricyclic triterpenoid, a delta-lactone and a methyl ester.

SMILES: COC(=O)CC[C@]1(COC(C)=O)C2=C(CC[C@H]1C(C)(C)O)[C@]1(C)CCC([C@H](C)[C@H]3CC=C(C)C(=O)O3)[C@@]1(C)CC2

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

InChI: InChI=1S/C33H50O7/c1-20-9-11-26(40-29(20)36)21(2)23-13-16-32(7)24-10-12-27(30(4,5)37)33(19-39-22(3)34,18-15-28(35)38-8)25(24)14-17-31(23,32)6/h9,21,23,26-27,37H,10-19H2,1-8H3/t21-,23?,26+,27-,31+,32-,33-/m0/s1

Molecular Properties:
- Polar Surface Area: 99.1 Ų
- LogP: 5.5