Molecule ID: 56834381

IUPAC Name: (4S,5E,7R,10E,13R)-4-hydroxy-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 hydroxy group at position 1 and a methoxy group at position 4. It has been isolated from the leaves of natural product found in Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, an ether, a macrocycle and a tertiary alcohol.

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

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

InChI: InChI=1S/C21H32O4/c1-15(2)21(23)10-8-17-14-18(25-19(17)22)13-16(3)7-6-9-20(4,24-5)11-12-21/h7,11-12,14-15,18,23H,6,8-10,13H2,1-5H3/b12-11+,16-7+/t18-,20-,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: 3.3