Secondary metabolite: (-)-Applanatumol H Summary Molecular formula: C16H18O7
SMILES: OC[C@]12COC(=O)[C@@]2(CC[C@@H]1O)CC(=O)c1cc(O)ccc1O InChI: InChI=1S/C16H18O7/c17-7-16-8-23-14(22)15(16,4-3-13(16)21)6-12(20)10-5-9(18)1-2-11(10)19/h1-2,5,13,17-19,21H,3-4,6-8H2/t13-,15+,16-/m0/s1 InChIKey: VPMBQAULVONHEM-IMJJTQAJSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names: (-)-applanatumol h
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 322.31 Log P RDKit 0.35 Topological polar surface area (Å2 ) RDKit 124.29 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 16 Number of heavy atoms RDKit 23 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.19 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 8 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.5 Shape complexity RDKit 0.5 Number of rotatable bonds SwissADME 4 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 3 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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