Secondary metabolite: Cryptoporic acid B Summary Molecular formula: C23H36O8
SMILES: COC(=O)[C@@H]([C@@H](C(=O)OC)CC(=O)O)OC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)CO InChI: InChI=1S/C23H36O8/c1-14-7-8-17-22(2,13-24)9-6-10-23(17,3)16(14)12-31-19(21(28)30-5)15(11-18(25)26)20(27)29-4/h15-17,19,24H,1,6-13H2,2-5H3,(H,25,26)/t15-,16-,17-,19+,22-,23+/m0/s1 InChIKey: FCYLLGSBJNTSAP-DZYDHYRWSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic acids and derivatives Class: Carboxylic acids and derivatives
Sub class: Tricarboxylic acids and derivatives
Synonymous chemical names: cryptoporic acid b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 440.53 Log P RDKit 2.58 Topological polar surface area (Å2 ) RDKit 119.36 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 23 Number of heavy atoms RDKit 31 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 18 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.78 Shape complexity RDKit 0.78 Number of rotatable bonds SwissADME 11 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 2 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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