Molecule ID: 56834490

IUPAC Name: (4S,5E,7S,10S,13R)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-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 7. 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: C=C1C[C@@H]2C=C(CC[C@](O)(C(C)C)/C=C/[C@@](C)(O)CC[C@@H]1O)C(=O)O2

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

InChI: InChI=1S/C20H30O5/c1-13(2)20(24)8-5-15-12-16(25-18(15)22)11-14(3)17(21)6-7-19(4,23)9-10-20/h9-10,12-13,16-17,21,23-24H,3,5-8,11H2,1-2,4H3/b10-9+/t16-,17+,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 1.7