Secondary metabolite: Cryptoporic acid S Summary Molecular formula: C25H40O8
SMILES: CCCCOC(=O)[C@@H]([C@@H](C(=O)O)CC(=O)O)OC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@@]2(C)CO InChI: InChI=1S/C25H40O8/c1-5-6-12-32-23(31)21(17(22(29)30)13-20(27)28)33-14-18-16(2)8-9-19-24(3,15-26)10-7-11-25(18,19)4/h17-19,21,26H,2,5-15H2,1,3-4H3,(H,27,28)(H,29,30)/t17-,18-,19?,21+,24-,25+/m0/s1 InChIKey: VNLMUYUQEVFVJO-DSWISHMVSA-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 s
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 468.59 Log P RDKit 3.66 Topological polar surface area (Å2 ) RDKit 130.36 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 25 Number of heavy atoms RDKit 33 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 0.24 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 20 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 13 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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