Molecule ID: 70698057

IUPAC Name: (4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one

Description: The molecule is a cembrane diterpenoid that is cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide substituted by a methoxy group at position 5. 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, a macrocycle and an ether.

SMILES: C=C(C)/C1=C/C=C(\C)[C@H](OC)CC=C(C)C[C@@H]2C=C(CC1)C(=O)O2

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

InChI: InChI=1S/C21H28O3/c1-14(2)17-8-7-16(4)20(23-5)11-6-15(3)12-19-13-18(10-9-17)21(22)24-19/h6-8,13,19-20H,1,9-12H2,2-5H3/b15-6?,16-7+,17-8+/t19-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 35.5 Ų
- LogP: 4.1