Secondary metabolite: Piptolinic acid C Summary Molecular formula: C32H50O4
SMILES: COC(=O)CC[C@@]1(C)[C@@H](CCC2=C1CC[C@]1([C@@]2(C)CCC1[C@H](C(=O)O)CCC(=C)C(C)C)C)C(=C)C InChI: InChI=1S/C32H50O4/c1-20(2)22(5)10-11-23(29(34)35)25-14-18-32(8)27-13-12-24(21(3)4)30(6,17-16-28(33)36-9)26(27)15-19-31(25,32)7/h20,23-25H,3,5,10-19H2,1-2,4,6-9H3,(H,34,35)/t23-,24+,25?,30+,31-,32+/m1/s1 InChIKey: CRPCVJPUMZQFIS-GCWBXSRQSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: piptolinic acid c
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 498.75 Log P RDKit 8.14 Topological polar surface area (Å2 ) RDKit 63.6 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 32 Number of heavy atoms RDKit 36 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.19 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 24 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.75 Shape complexity RDKit 0.75 Number of rotatable bonds SwissADME 11 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 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 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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