Secondary metabolite: Chaxine E Summary Molecular formula: C28H42O4
SMILES: O=C(O[C@]1(C)CCC=CC1=O)/C=C1/C(=O)CC[C@]2([C@H]1CC[C@@H]2C(CCC(C(C)C)C)C)C InChI: InChI=1S/C28H42O4/c1-18(2)19(3)10-11-20(4)22-12-13-23-21(24(29)14-16-27(22,23)5)17-26(31)32-28(6)15-8-7-9-25(28)30/h7,9,17-20,22-23H,8,10-16H2,1-6H3/b21-17+/t19?,20?,22-,23+,27-,28-/m1/s1 InChIKey: GEHBFLFKYFSTFJ-DNTATNCJSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: chaxine e
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 442.64 Log P RDKit 6.24 Topological polar surface area (Å2 ) RDKit 60.44 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 32 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.21 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 21 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.75 Shape complexity RDKit 0.75 Number of rotatable bonds SwissADME 8 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 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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