Secondary metabolite: Ergosta-5,7,22-trien-3β-ol(ergosterol) Summary Molecular formula: C28H44O
SMILES: O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 InChIKey: DNVPQKQSNYMLRS-APGDWVJJSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Ergostane steroids
Synonymous chemical names: ergosta-5,7,22-trien-3β-ol(ergosterol), ergosterol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 396.66 Log P RDKit 7.33 Topological polar surface area (Å2 ) RDKit 20.23 Number of hydrogen bond acceptors RDKit 1 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 29 Number of heteroatoms RDKit 1 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.29 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 22 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.79 Shape complexity RDKit 0.79 Number of rotatable bonds SwissADME 4 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 3 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
TOP 736
