Molecule ID: 53262849

IUPAC Name: (4aS,8aR)-4-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione

Description: The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.

SMILES: C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)C(=O)C[C@H]2C(C)(C)C(=O)CC[C@]12C

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

InChI: InChI=1S/C30H46O3/c1-18-9-12-23-27(3,4)25(32)13-15-29(23,7)20(18)10-11-21-19(2)22(31)17-24-28(5,6)26(33)14-16-30(21,24)8/h20,23-25,32H,1,9-17H2,2-8H3/t20-,23-,24-,25-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 5.7