Secondary metabolite: Cryptoporic acid H Summary Molecular formula: C21H32O7
SMILES: OC(=O)C[C@@H]([C@H](C(=O)O)OC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C(=O)O InChI: InChI=1S/C21H32O7/c1-12-6-7-15-20(2,3)8-5-9-21(15,4)14(12)11-28-17(19(26)27)13(18(24)25)10-16(22)23/h13-15,17H,1,5-11H2,2-4H3,(H,22,23)(H,24,25)(H,26,27)/t13-,14-,15-,17+,21+/m0/s1 InChIKey: AFCITBAGIYUEPK-YIBSWQHHSA-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 h
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 396.48 Log P RDKit 3.43 Topological polar surface area (Å2 ) RDKit 121.13 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 21 Number of heavy atoms RDKit 28 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 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 16 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.76 Shape complexity RDKit 0.76 Number of rotatable bonds SwissADME 8 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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