Secondary metabolite: Pleurospiroketal C Summary Molecular formula: C17H24O7
SMILES: CC(=O)OCC1=C2CC[C@]([C@@H]([C@H]2O[C@]21OC(CC2=O)(C)C)O)(C)O InChI: InChI=1S/C17H24O7/c1-9(18)22-8-11-10-5-6-16(4,21)14(20)13(10)23-17(11)12(19)7-15(2,3)24-17/h13-14,20-21H,5-8H2,1-4H3/t13-,14+,16-,17+/m0/s1 InChIKey: FCTKYSFQSVQLKF-HDEZJCGLSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Benzofurans
Synonymous chemical names: pleurospiroketal c, pleurospiroketal d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 340.37 Log P RDKit 0.61 Topological polar surface area (Å2 ) RDKit 102.29 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 2 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 4 Stereochemical complexity RDKit 0.24 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 4 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.76 Shape complexity RDKit 0.76 Number of rotatable bonds SwissADME 3 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 2 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 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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