Secondary metabolite: 6 a -Hydroxy-ergosta-4,7,22-trien-3-one Summary Molecular formula: C28H42O2
SMILES: CC(C(/C=C/[C@H]([C@H]1CCC2[C@]1(C)CCC1C2=C[C@@H](C2=CC(=O)CC[C@]12C)O)C)C)C InChI: InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24,26,30H,9-14H2,1-6H3/b8-7+/t18?,19-,22-,23?,24?,26+,27-,28-/m1/s1 InChIKey: IVVQZKHUQOPDBT-INWHESTFSA-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 a -hydroxy-ergosta-4,7,22-trien-3-one
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 410.64 Log P RDKit 6.51 Topological polar surface area (Å2 ) RDKit 37.3 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 30 Number of heteroatoms RDKit 2 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 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 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 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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