Secondary metabolite: Pardinol A Summary Molecular formula: C46H71NO10
SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@](CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C([C@H]1O)(C)C)[C@]1([C@@]([C@H](C3)O)(C)[C@H](CC1)[C@@H](CC[C@H](C(O)(C)C)O)C)C)(O)C InChI: InChI=1S/C46H71NO10/c1-27(16-19-35(48)42(4,5)54)29-20-21-45(8)30-17-18-34-41(2,3)39(52)33(24-44(34,7)31(30)23-36(49)46(29,45)9)57-38(51)26-43(6,55)25-37(50)47-32(40(53)56-10)22-28-14-12-11-13-15-28/h11-15,27,29,32-36,39,48-49,52,54-55H,16-26H2,1-10H3,(H,47,50)/t27-,29-,32+,33-,34+,35-,36+,39+,43-,44-,45+,46+/m1/s1 InChIKey: JFNXOFLMRNXUHL-LNKFQWMJSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: pardinol a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 798.07 Log P RDKit 5.57 Topological polar surface area (Å2 ) RDKit 182.85 Number of hydrogen bond acceptors RDKit 10 Number of hydrogen bond donors RDKit 6 Number of carbon atoms RDKit 46 Number of heavy atoms RDKit 57 Number of heteroatoms RDKit 11 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 12 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 35 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.76 Shape complexity RDKit 0.76 Number of rotatable bonds SwissADME 17 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 5 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 5
TOP 
