Secondary metabolite: (+)-Applanatumol L Summary Molecular formula: C17H20O7
SMILES: COC(=O)[C@@]1(CC[C@@H](C(=C)[C@@H]1O)O)CC(=O)c1cc(O)ccc1O InChI: InChI=1S/C17H20O7/c1-9-12(19)5-6-17(15(9)22,16(23)24-2)8-14(21)11-7-10(18)3-4-13(11)20/h3-4,7,12,15,18-20,22H,1,5-6,8H2,2H3/t12-,15-,17-/m0/s1 InChIKey: KZQCCTIIHZYRNR-NUTKFTJISA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names: (+)-applanatumol l
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 336.34 Log P RDKit 0.9 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 17 Number of heavy atoms RDKit 24 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 0.18 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 7 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.41 Shape complexity RDKit 0.41 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 0 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 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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