Secondary metabolite: (-)-Applanatumol F Summary Molecular formula: C18H22O8
SMILES: COC([C@]12COC(=O)[C@@]2(CC[C@H]1O)CC(=O)c1cc(O)ccc1O)OC InChI: InChI=1S/C18H22O8/c1-24-16(25-2)18-9-26-15(23)17(18,6-5-14(18)22)8-13(21)11-7-10(19)3-4-12(11)20/h3-4,7,14,16,19-20,22H,5-6,8-9H2,1-2H3/t14-,17-,18+/m1/s1 InChIKey: VCCZNZDGMFCWPD-OLMNPRSZSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names: (-)-applanatumol f
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 366.37 Log P RDKit 0.97 Topological polar surface area (Å2 ) RDKit 122.52 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 18 Number of heavy atoms RDKit 26 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.17 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 10 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.56 Shape complexity RDKit 0.56 Number of rotatable bonds SwissADME 6 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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