Secondary metabolite: Rulepidol Summary Molecular formula: C15H22O2
SMILES: O[C@H]1C[C@@H](C)[C@]2(C(=CC(=O)[C@@H]3[C@H]2C3(C)C)C1)C InChI: InChI=1S/C15H22O2/c1-8-5-10(16)6-9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,10,12-13,16H,5-6H2,1-4H3/t8-,10+,12-,13+,15+/m1/s1 InChIKey: WAFDXUBRXWCKKL-WHOUDRSTSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: rulepidol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 234.34 Log P RDKit 2.56 Topological polar surface area (Å2 ) RDKit 37.3 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 17 Number of heteroatoms RDKit 2 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.33 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 12 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 0 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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