Secondary metabolite: Ergosta-4,6,8,22-tetraen-3-one Summary Molecular formula: C28H40O
SMILES: CC([C@H](C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2C=CC2=CC(=O)CC[C@]12C)C)C)C InChI: InChI=1S/C28H40O/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/h7-10,17-20,24-25H,11-16H2,1-6H3/t19-,20+,24+,25-,27-,28+/m0/s1 InChIKey: PVOXMLZUXQNIHC-YWZDQHIKSA-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-4,6,8,22-tetraen-3-one
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 392.63 Log P RDKit 7.46 Topological polar surface area (Å2 ) RDKit 17.07 Number of hydrogen bond acceptors RDKit 1 Number of hydrogen bond donors RDKit 0 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 6 Stereochemical complexity RDKit 0.21 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 19 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.68 Shape complexity RDKit 0.68 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 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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