Secondary metabolite: Melleolide R Summary Molecular formula: C24H33ClO7
SMILES: COc1cc(O)c(c(c1Cl)C)C(=O)OC[C@@H]1[C@@H](O)[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(O)[C@H](O)C2)C)(C)C InChI: InChI=1S/C24H33ClO7/c1-11-18(15(26)6-16(31-5)19(11)25)21(29)32-10-14-20(28)12-7-22(2,3)8-13(12)23(4)9-17(27)24(14,23)30/h6,12-14,17,20,26-28,30H,7-10H2,1-5H3/t12-,13+,14-,17-,20+,23-,24+/m1/s1 InChIKey: QDXBMSKCOMLNLC-DRCOUIQZSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: melleolide r
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 468.97 Log P RDKit 3.06 Topological polar surface area (Å2 ) RDKit 116.45 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 24 Number of heavy atoms RDKit 32 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 Stereochemical complexity RDKit 0.29 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 17 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.71 Shape complexity RDKit 0.71 Number of rotatable bonds SwissADME 5 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 3 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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