Secondary metabolite: Erinacerin L Summary Molecular formula: C25H27NO7
SMILES: COC(=O)C/C=C(/CCc1c(O)cc2c(c1O)CN(C2=O)[C@H](C(=O)O)Cc1ccccc1)C InChI: InChI=1S/C25H27NO7/c1-15(9-11-22(28)33-2)8-10-17-21(27)13-18-19(23(17)29)14-26(24(18)30)20(25(31)32)12-16-6-4-3-5-7-16/h3-7,9,13,20,27,29H,8,10-12,14H2,1-2H3,(H,31,32)/b15-9+/t20-/m0/s1 InChIKey: SKICNQZNRWSMIZ-ULXKQSRTSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic acids and derivatives Class: Carboxylic acids and derivatives
Sub class: Amino acids, peptides, and analogues
Synonymous chemical names: erinacerin l
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 453.49 Log P RDKit 3.19 Topological polar surface area (Å2 ) RDKit 124.37 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 25 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.04 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 17 Number of sp3 hybridized carbon atoms RDKit 8 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.32 Shape complexity RDKit 0.32 Number of rotatable bonds SwissADME 10 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 2 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 2 Total number of rings RDKit 3 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 3
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