Secondary metabolite: Fomentarol A Summary Molecular formula: C28H44O4
SMILES: O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C=C1C2=CC[C@]2([C@@]1(O)CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C InChI: InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-11-14-27(31)23-15-24(30)28(32)16-20(29)9-12-26(28,6)22(23)10-13-25(21,27)5/h7-8,10,15,17-21,24,29-32H,9,11-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,24+,25+,26+,27+,28-/m0/s1 InChIKey: UINOLJHENPVVMP-STGSRIEASA-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: fomentarol a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 444.66 Log P RDKit 4.53 Topological polar surface area (Å2 ) RDKit 80.92 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 32 Number of heteroatoms RDKit 4 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 6 Number of sp3 hybridized carbon atoms RDKit 22 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.79 Shape complexity RDKit 0.79 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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