Secondary metabolite: 11-O-acetylcyathin A3 Summary Molecular formula: C22H32O4
SMILES: OCC1=CC(=O)[C@]2([C@H](C[C@H]1OC(=O)C)C1=C(CC[C@@]1(CC2)C)C(C)C)C InChI: InChI=1S/C22H32O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-18,23H,6-9,11-12H2,1-5H3/t17-,18-,21-,22-/m1/s1 InChIKey: XWNYJTMVXNAWFA-MCEIDBOGSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: 11-o-acetylcyathin a3
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 360.49 Log P RDKit 3.98 Topological polar surface area (Å2 ) RDKit 63.6 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 22 Number of heavy atoms RDKit 26 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.18 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 16 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.73 Shape complexity RDKit 0.73 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 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 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 3
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