Secondary metabolite: Chaxine B Summary Molecular formula: C28H42O5
SMILES: O[C@@H]1CC[C@@](C(=O)C1)(C)OC(=O)/C=C1/C(=O)CC[C@]2([C@H]1CC[C@@H]2C(/C=C/C(C(C)C)C)C)C InChI: InChI=1S/C28H42O5/c1-17(2)18(3)7-8-19(4)22-9-10-23-21(24(30)12-13-27(22,23)5)16-26(32)33-28(6)14-11-20(29)15-25(28)31/h7-8,16-20,22-23,29H,9-15H2,1-6H3/b8-7+,21-16+/t18?,19?,20-,22-,23+,27-,28-/m1/s1 InChIKey: HTXUAQKMNHGMFH-TYZDPFSWSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: chaxine b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 458.64 Log P RDKit 5.21 Topological polar surface area (Å2 ) RDKit 80.67 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 Stereochemical complexity RDKit 0.25 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 7 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 3 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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