Secondary metabolite: Melleolide N Summary Molecular formula: C23H29ClO6
SMILES: O[C@@H]1C[C@]2([C@]1(O)C(=C[C@H]1[C@@H]2CC(C1)(C)C)COC(=O)c1c(O)cc(c(c1C)Cl)O)C InChI: InChI=1S/C23H29ClO6/c1-11-18(15(25)6-16(26)19(11)24)20(28)30-10-13-5-12-7-21(2,3)8-14(12)22(4)9-17(27)23(13,22)29/h5-6,12,14,17,25-27,29H,7-10H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1 InChIKey: LRJNLSGTPANDCI-PPUVGZBRSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: melleolide n
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 436.93 Log P RDKit 3.71 Topological polar surface area (Å2 ) RDKit 107.22 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 23 Number of heavy atoms RDKit 30 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.22 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 14 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.61 Shape complexity RDKit 0.61 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 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 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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