Secondary metabolite: 6-Dehydrocerevisterol Summary Molecular formula: C28H44O3
SMILES: OC1CC[C@]2([C@@](C1)(O)C(=O)C=C1C2CC[C@]2(C1CCC2C(C=CC(C(C)C)C)C)C)C InChI: InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-24,29,31H,9-14,16H2,1-6H3/t18?,19?,20?,22?,23?,24?,26-,27-,28+/m1/s1 InChIKey: KAIVGEVOBNIWLR-GZPGPTBRSA-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: 6-dehydrocerevisterol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 428.66 Log P RDKit 5.7 Topological polar surface area (Å2 ) RDKit 57.53 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 31 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.32 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.82 Shape complexity RDKit 0.82 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
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