Secondary metabolite: Gargalol A Summary Molecular formula: C28H44O3
SMILES: CC([C@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=C[C@@H]([C@]23[C@]1(C)CC[C@@H]([C@@H]3O2)O)O)C)C)C InChI: InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-15-24(30)28-25(31-28)23(29)12-14-27(28,6)22(19)11-13-26(20,21)5/h7-8,15-18,20-25,29-30H,9-14H2,1-6H3/b8-7+/t17-,18+,20+,21-,22-,23-,24-,25-,26+,27+,28-/m0/s1 InChIKey: VSKOELNSOFBWQU-VNQQHNGCSA-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: gargalol a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 428.66 Log P RDKit 5.51 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 11 Stereochemical complexity RDKit 0.39 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
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