Secondary metabolite: Aurovertin E Summary Molecular formula: C23H30O7
SMILES: CCC1OC2(C(C1(C)OC(C2O)C=CC=CC=Cc1oc(=O)cc(c1C)OC)O)C InChI: InChI=1S/C23H30O7/c1-6-18-22(3)21(26)23(4,30-18)20(25)16(29-22)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3 InChIKey: ZPRKRBDMVCYLBR-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Carbohydrates and carbohydrate conjugates
Synonymous chemical names: aurovertin e
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 418.49 Log P RDKit 2.53 Topological polar surface area (Å2 ) RDKit 98.36 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 23 Number of heavy atoms RDKit 30 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 12 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.52 Shape complexity RDKit 0.52 Number of rotatable bonds SwissADME 6 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 2 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 1 Number of aromatic rings RDKit 1 Total number of rings RDKit 3 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 2 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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