Molecule ID: 6475570

IUPAC Name: (3R,3aS,6E,10Z,14E,15aR)-3-[(dimethylamino)methyl]-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,13,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylic acid

Description: The molecule is a cembrane diterpenoid isolated from Lobophytum and shown to have anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone, a monocarboxylic acid and a tertiary amine.

SMILES: C/C1=C\[C@@H]2OC(=O)[C@@H](CN(C)C)[C@@H]2CC/C(C)=C/CC/C(C(=O)O)=C/CC1

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

InChI: InChI=1S/C22H33NO4/c1-15-7-5-9-17(21(24)25)10-6-8-16(2)13-20-18(12-11-15)19(14-23(3)4)22(26)27-20/h7,10,13,18-20H,5-6,8-9,11-12,14H2,1-4H3,(H,24,25)/b15-7+,16-13+,17-10-/t18-,19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 0.8