Secondary metabolite: Neoergosterol Summary Molecular formula: C27H40O
SMILES: O[C@H]1CCc2c(C1)ccc1c2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C InChI: InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-8,10,17-19,21,25-26,28H,9,11-16H2,1-5H3/b7-6+/t18-,19+,21-,25+,26-,27+/m0/s1 InChIKey: MNMJPUHGVUDRCV-DOOCTISASA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Cholestane steroids
Synonymous chemical names: 19-norergosta-5,7,9,22,tetraen-3β-ol(neoergosterol), neoergosterol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 380.62 Log P RDKit 6.47 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 27 Number of heavy atoms RDKit 28 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 0.22 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 19 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.7 Shape complexity RDKit 0.7 Number of rotatable bonds SwissADME 4 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 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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