Molecule ID: 46872827

IUPAC Name: (4R,5E,7S,10E,13R)-7-hydroxy-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 hydroxy 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, a macrocycle and a tertiary alcohol.

SMILES: C/C1=C\CC[C@](C)(O)/C=C/[C@@H](C(C)C)CCC2=C[C@@H](C1)OC2=O

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

InChI: InChI=1S/C20H30O3/c1-14(2)16-7-8-17-13-18(23-19(17)21)12-15(3)6-5-10-20(4,22)11-9-16/h6,9,11,13-14,16,18,22H,5,7-8,10,12H2,1-4H3/b11-9+,15-6+/t16-,18+,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 4.1