Molecule ID: 56834380

IUPAC Name: (4R,5E,7R,10E,13R)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one

Description: The molecule is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a methoxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, an ether and a macrocycle.

SMILES: CO[C@@]1(C)/C=C/[C@@H](C(C)C)CCC2=C[C@@H](C/C(C)=C/CC1)OC2=O

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

InChI: InChI=1S/C21H32O3/c1-15(2)17-8-9-18-14-19(24-20(18)22)13-16(3)7-6-11-21(4,23-5)12-10-17/h7,10,12,14-15,17,19H,6,8-9,11,13H2,1-5H3/b12-10+,16-7+/t17-,19+,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 35.5 Ų
- LogP: 4.6