Secondary metabolite: Erinacerin Q Summary Molecular formula: C26H29NO5
SMILES: C/C(=CCc1c(O)cc2c(c1O)CN(C2=O)CCc1ccccc1)/CC/C=C(/C(=O)O)C InChI: InChI=1S/C26H29NO5/c1-17(7-6-8-18(2)26(31)32)11-12-20-23(28)15-21-22(24(20)29)16-27(25(21)30)14-13-19-9-4-3-5-10-19/h3-5,8-11,15,28-29H,6-7,12-14,16H2,1-2H3,(H,31,32)/b17-11+,18-8+ InChIKey: RCSZDHOTYXTJOY-HVIJAGLHSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Isoindoles and derivatives
Sub class: Isoindolines
Synonymous chemical names: erinacerin q
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 435.52 Log P RDKit 4.6 Topological polar surface area (Å2 ) RDKit 98.07 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 26 Number of heavy atoms RDKit 32 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 0 Stereochemical complexity RDKit 0 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 18 Number of sp3 hybridized carbon atoms RDKit 8 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.31 Shape complexity RDKit 0.31 Number of rotatable bonds SwissADME 9 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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