Secondary metabolite: Ganoderiol A triacetate Summary Molecular formula: C36H56O7
SMILES: CC(=O)OCC(C(OC(=O)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CCC2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C)C)(O)C InChI: InChI=1S/C36H56O7/c1-22(11-14-31(43-25(4)39)36(10,40)21-41-23(2)37)26-15-19-35(9)28-12-13-29-32(5,6)30(42-24(3)38)17-18-33(29,7)27(28)16-20-34(26,35)8/h12,16,22,26,29-31,40H,11,13-15,17-21H2,1-10H3/t22-,26-,29?,30+,31?,33-,34-,35+,36?/m1/s1 InChIKey: RMMGFHLTEHSSDK-QGFXOXNKSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: ganoderiol a triacetate
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 600.84 Log P RDKit 7.11 Topological polar surface area (Å2 ) RDKit 99.13 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 36 Number of heavy atoms RDKit 43 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.25 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 29 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.81 Shape complexity RDKit 0.81 Number of rotatable bonds SwissADME 12 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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