Secondary metabolite: Hypsiziprenol-A9 Summary Molecular formula: C45H86O7
SMILES: C=CC(CC/C=C(/CCCC(CCCC(CCCC(CCCC(CCCC(CCCC(CCC=C(C)C)(O)C)(O)C)(O)C)(O)C)(O)C)(O)C)C)(O)C InChI: InChI=1S/C45H86O7/c1-12-39(5,46)24-14-22-38(4)23-15-26-41(7,48)28-17-30-43(9,50)32-19-34-45(11,52)36-20-35-44(10,51)33-18-31-42(8,49)29-16-27-40(6,47)25-13-21-37(2)3/h12,21-22,46-52H,1,13-20,23-36H2,2-11H3/b38-22+ InChIKey: RBDIOUBPOLHFMP-NNLKUIAGSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Polyterpenoids
Synonymous chemical names: hypsiziprenol-a9
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 739.18 Log P RDKit 9.92 Topological polar surface area (Å2 ) RDKit 141.61 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 7 Number of carbon atoms RDKit 45 Number of heavy atoms RDKit 52 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 Stereochemical complexity RDKit 0.16 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 39 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.87 Shape complexity RDKit 0.87 Number of rotatable bonds SwissADME 31 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 0 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 0
TOP 
