Secondary metabolite: (+)-Aristlone Summary Molecular formula: C15H22O
SMILES: O=C1C=C2CCC[C@@H]([C@]2([C@@H]2[C@H]1C2(C)C)C)C InChI: InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m0/s1 InChIKey: UGVIZCBJCSXBCJ-GCVYGYKWSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: (+)-aristlone
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 218.34 Log P RDKit 3.59 Topological polar surface area (Å2 ) RDKit 17.07 Number of hydrogen bond acceptors RDKit 1 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 16 Number of heteroatoms RDKit 1 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.27 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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