Secondary metabolite: Lepistal Summary Molecular formula: C20H26O4
SMILES: O=CC(=C)[C@@]12OC(=O)C[C@@]2(C)CC[C@]2(C(=C1)C(=O)C[C@@H]2C(C)C)C InChI: InChI=1S/C20H26O4/c1-12(2)14-8-16(22)15-9-20(13(3)11-21)18(4,10-17(23)24-20)6-7-19(14,15)5/h9,11-12,14H,3,6-8,10H2,1-2,4-5H3/t14-,18-,19-,20+/m1/s1 InChIKey: XDEMETQGFBYWPP-DMSXTEQDSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Terpene lactones
Synonymous chemical names: lepistal
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 330.42 Log P RDKit 3.4 Topological polar surface area (Å2 ) RDKit 60.44 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 20 Number of heavy atoms RDKit 24 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 0.2 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.65 Shape complexity RDKit 0.65 Number of rotatable bonds SwissADME 3 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 1 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 1 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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