Secondary metabolite: Cryptoporic acid R Summary Molecular formula: C29H48O8
SMILES: CCCCOC(=O)[C@H]([C@H](C(=O)O)OC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)CO)CC(=O)OCCCC InChI: InChI=1S/C29H48O8/c1-6-8-15-35-24(31)17-21(27(34)36-16-9-7-2)25(26(32)33)37-18-22-20(3)11-12-23-28(4,19-30)13-10-14-29(22,23)5/h21-23,25,30H,3,6-19H2,1-2,4-5H3,(H,32,33)/t21-,22-,23-,25+,28-,29+/m0/s1 InChIKey: SXVSSYHDQPCPKI-KXZOCZCFSA-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 r
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 524.7 Log P RDKit 4.92 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 29 Number of heavy atoms RDKit 37 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 0.21 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 24 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.83 Shape complexity RDKit 0.83 Number of rotatable bonds SwissADME 17 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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