Secondary metabolite: Tricholopardin B Summary Molecular formula: C17H26O4
SMILES: OCC[C@@H]1CCC(=C)[C@@H](C1(C)C)C/C=C/1[C@@H](O)COC1=O InChI: InChI=1S/C17H26O4/c1-11-4-5-12(8-9-18)17(2,3)14(11)7-6-13-15(19)10-21-16(13)20/h6,12,14-15,18-19H,1,4-5,7-10H2,2-3H3/b13-6+/t12-,14-,15-/m0/s1 InChIKey: ZURNGSSIRKXLHY-FBBPVMQASA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Lactones
Sub class: Gamma butyrolactones
Synonymous chemical names: tricholopardin b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 294.39 Log P RDKit 2.21 Topological polar surface area (Å2 ) RDKit 66.76 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 17 Number of heavy atoms RDKit 21 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.18 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 12 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.71 Shape complexity RDKit 0.71 Number of rotatable bonds SwissADME 4 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 2 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 2
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