Secondary metabolite: Neoilludin A Summary Molecular formula: C15H22O6
SMILES: OC[C@]1(C)[C@@H](O)C2=C([C@H]1O)[C@](C)(O)C1([C@@](C2=O)(C)O)CC1 InChI: InChI=1S/C15H22O6/c1-12(6-16)9(17)7-8(11(12)19)13(2,20)15(4-5-15)14(3,21)10(7)18/h9,11,16-17,19-21H,4-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1 InChIKey: ICXBWQYPMZJOAM-OMRNGCIESA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names: neoilludin a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 298.33 Log P RDKit -1.12 Topological polar surface area (Å2 ) RDKit 118.22 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 5 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 21 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.33 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 12 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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