Secondary metabolite: Piptolinic acid D Summary Molecular formula: C30H42O4
SMILES: CC(=CCC[C@H]([C@H]1C(=O)C[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O)C InChI: InChI=1S/C30H42O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,23,25H,8,10,12,14-17H2,1-7H3,(H,33,34)/t19-,23+,25+,28-,29-,30+/m1/s1 InChIKey: MBPMNCWCPNRGJT-JLPRQSABSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: piptolinic acid d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 466.66 Log P RDKit 6.71 Topological polar surface area (Å2 ) RDKit 71.44 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 34 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 0.2 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 21 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.7 Shape complexity RDKit 0.7 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 4 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 4
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