Secondary metabolite: Ganoboninone D Summary Molecular formula: C30H42O8
SMILES: CCC(=O)CC[C@]1(C)OC[C@]23[C@@H]1CC[C@@]3(C)C1=C(C(=O)[C@@H]2O)[C@@](C)(CCC(=O)OC)[C@@H](CC1=O)[C@]1(C)OC1 InChI: InChI=1S/C30H42O8/c1-7-17(31)8-13-28(4)19-9-12-27(3)22-18(32)14-20(29(5)15-37-29)26(2,11-10-21(33)36-6)23(22)24(34)25(35)30(19,27)16-38-28/h19-20,25,35H,7-16H2,1-6H3/t19-,20-,25+,26+,27+,28+,29-,30+/m1/s1 InChIKey: WHVXPOKOWPLVPS-CAYUPQFCSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Fatty Acyls
Sub class: Fatty acid esters
Synonymous chemical names: ganoboninone d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 530.66 Log P RDKit 3.51 Topological polar surface area (Å2 ) RDKit 119.5 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 38 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.27 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 24 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 9 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 2 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 2 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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