Secondary metabolite: (+)-13-Hydroxy-aristlone Summary Molecular formula: C16H26O2
SMILES: OC[C@@H]([C@H]1C(=O)C=C2[C@@]([C@H]1C)(C)[C@@H](C)CCC2)C InChI: InChI=1S/C16H26O2/c1-10(9-17)15-12(3)16(4)11(2)6-5-7-13(16)8-14(15)18/h8,10-12,15,17H,5-7,9H2,1-4H3/t10-,11-,12-,15+,16-/m0/s1 InChIKey: MEYWINIMXKGEEP-LTVHRWTQSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: (+)-13-hydroxy-aristlone
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 250.38 Log P RDKit 3.2 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 16 Number of heavy atoms RDKit 18 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 0.31 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.81 Shape complexity RDKit 0.81 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 2 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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