Molecule ID: 56834382

IUPAC Name: (4S,5E,7R,10E,13R)-4,7-dihydroxy-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 hydroxy groups at positions 1 and 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@@](O)(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@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][=C][C@@H1][Branch1][Branch1][C][Ring2][Ring1][Ring2][O][C][Ring1][=Branch1][=O]

InChI: InChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3/b11-10+,15-6+/t17-,19-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 2.8