Secondary metabolite: Methyl lucidenate HA Summary Molecular formula: C28H42O7
SMILES: COC(=O)CC[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)CC2[C@]1(C)CC[C@@H]([C@]2(C)CO)O)C)C InChI: InChI=1S/C28H42O7/c1-15(7-8-22(34)35-6)16-11-21(33)28(5)24-17(30)12-19-25(2,10-9-20(32)26(19,3)14-29)23(24)18(31)13-27(16,28)4/h15-17,19-20,29-30,32H,7-14H2,1-6H3/t15-,16-,17+,19?,20+,25+,26-,27-,28+/m1/s1 InChIKey: BLYISEBTSCBMSM-FJHPKMJMSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: methyl lucidenate ha
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 490.64 Log P RDKit 2.99 Topological polar surface area (Å2 ) RDKit 121.13 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 35 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.32 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.82 Shape complexity RDKit 0.82 Number of rotatable bonds SwissADME 6 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 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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