Secondary metabolite: Erinacerin O Summary Molecular formula: C19H28N2O6
SMILES: CCC([C@@H](C(=N[C@@H](n1cc(C(=O)C)c(=O)cc1CO)C(C)C)C(=O)O)O)C InChI: InChI=1S/C19H28N2O6/c1-6-11(4)17(25)16(19(26)27)20-18(10(2)3)21-8-14(12(5)23)15(24)7-13(21)9-22/h7-8,10-11,17-18,22,25H,6,9H2,1-5H3,(H,26,27)/t11?,17-,18-/m0/s1 InChIKey: XELPLZCCFQVOFX-AZOLZQDUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic acids and derivatives Class: Hydroxy acids and derivatives
Sub class: Medium-chain hydroxy acids and derivatives
Synonymous chemical names: erinacerin o
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 380.44 Log P RDKit 1.63 Topological polar surface area (Å2 ) RDKit 129.19 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 19 Number of heavy atoms RDKit 27 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 2 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.16 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 11 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.58 Shape complexity RDKit 0.58 Number of rotatable bonds SwissADME 9 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 1 Number of aromatic rings RDKit 1 Total number of rings RDKit 1 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
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