Molecule ID: 70698109

IUPAC Name: (4S,5E,7R,9E,11S,13R)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one

Description: The molecule is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 8. 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 triol.

SMILES: CC(C)[C@]1(O)/C=C/[C@](C)(O)C/C=C/[C@@](C)(O)C[C@@H]2C=C(CC1)C(=O)O2

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

InChI: InChI=1S/C20H30O5/c1-14(2)20(24)9-6-15-12-16(25-17(15)21)13-19(4,23)8-5-7-18(3,22)10-11-20/h5,8,10-12,14,16,22-24H,6-7,9,13H2,1-4H3/b8-5+,11-10+/t16-,18+,19+,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 2.0