Secondary metabolite: Lepiotaprocerin H Summary Molecular formula: C31H44O5
SMILES: COC(=O)C(=CCC[C@H]([C@H]1[C@@H](O)C[C@@]2([C@]1(C)CC(=O)C1=C2CC[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)C)C)C InChI: InChI=1S/C31H44O5/c1-18(10-9-11-19(2)27(35)36-8)25-21(32)16-30(6)20-12-13-23-28(3,4)24(34)14-15-29(23,5)26(20)22(33)17-31(25,30)7/h11,14-15,18,21,23,25,32H,9-10,12-13,16-17H2,1-8H3/t18-,21+,23+,25+,29+,30+,31-/m1/s1 InChIKey: YQAPMBXWOXXAAD-CITBWNQLSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: lepiotaprocerin h
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 496.69 Log P RDKit 5.77 Topological polar surface area (Å2 ) RDKit 80.67 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 36 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 Stereochemical complexity RDKit 0.23 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 22 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.71 Shape complexity RDKit 0.71 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 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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