Secondary metabolite: Hericenone H Summary Molecular formula: C37H54O6
SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)OC(CC2)(C)CC(=O)C=C(C)C InChI: InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/b11-10+,14-13+ InChIKey: WQODVCURNLADTH-IWCZYTNJSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Fatty Acyls
Sub class: Lineolic acids and derivatives
Synonymous chemical names: hericenone h
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 594.83 Log P RDKit 9.37 Topological polar surface area (Å2 ) RDKit 78.9 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 37 Number of heavy atoms RDKit 43 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.03 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 15 Number of sp3 hybridized carbon atoms RDKit 22 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.59 Shape complexity RDKit 0.59 Number of rotatable bonds SwissADME 22 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 2 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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