Secondary metabolite: (+)-Applanatumol U Summary Molecular formula: C16H18O5
SMILES: OCC(=CCCC1=C[C@@H](OC1=O)c1cc(O)ccc1O)C InChI: InChI=1S/C16H18O5/c1-10(9-17)3-2-4-11-7-15(21-16(11)20)13-8-12(18)5-6-14(13)19/h3,5-8,15,17-19H,2,4,9H2,1H3/t15-/m1/s1 InChIKey: FMWDHZPVFRVQMU-OAHLLOKOSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Fatty Acyls
Sub class: Fatty alcohols
Synonymous chemical names: (+)-applanatumol u
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 290.31 Log P RDKit 2.34 Topological polar surface area (Å2 ) RDKit 86.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 16 Number of heavy atoms RDKit 21 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.06 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 5 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.31 Shape complexity RDKit 0.31 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 2 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 2
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