Secondary metabolite: Antcamphin A Summary Molecular formula: C24H36O5
SMILES: OCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@H]([C@H]2C)O)C InChI: InChI=1S/C24H36O5/c1-12(8-10-25)14-5-6-15-19-18(27)11-16-13(2)17(26)7-9-23(16,3)20(19)21(28)22(29)24(14,15)4/h12-17,22,25-26,29H,5-11H2,1-4H3/t12-,13+,14-,15+,16+,17-,22+,23+,24-/m1/s1 InChIKey: XBVIDNCNJJHZCC-KJNNOELNSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Bile acids, alcohols and derivatives
Synonymous chemical names: antcamphin a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 404.55 Log P RDKit 2.66 Topological polar surface area (Å2 ) RDKit 94.83 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 24 Number of heavy atoms RDKit 29 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.38 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 4 Number of sp3 hybridized carbon atoms RDKit 20 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.83 Shape complexity RDKit 0.83 Number of rotatable bonds SwissADME 3 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 4 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 4
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