Secondary metabolite: 5α,6α-Epoxy-(22e,24r)-ergosta-8(14),22-diene-3β,7α-diol Summary Molecular formula: C28H44O3
SMILES: O[C@H]1CC[C@]2([C@@]3(C1)O[C@H]3[C@H](C1=C3[C@@](CC[C@H]21)(C)[C@H](CC3)[C@@H](/C=C/[C@@H](C(C)C)C)C)O)C InChI: InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-20,22,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,22-,24-,25-,26+,27+,28-/m0/s1 InChIKey: MEIJIKXWOMTKCH-SDNRFBISSA-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: 5α,6α-epoxy-(22e,24r)-ergosta-8(14),22-diene-3β,7α-diol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 428.66 Log P RDKit 5.66 Topological polar surface area (Å2 ) RDKit 52.99 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 10 Stereochemical complexity RDKit 0.36 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 4 Number of sp3 hybridized carbon atoms RDKit 24 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.86 Shape complexity RDKit 0.86 Number of rotatable bonds SwissADME 4 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 3 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 4 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
TOP 
