Secondary metabolite: Colossolactone A Summary Molecular formula: C32H52O5
SMILES: OC/C(=CCC([C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)COC(=O)C)C)C)O)/C InChI: InChI=1S/C32H52O5/c1-20(18-33)8-10-26(35)21(2)23-12-15-31(7)24-9-11-27-29(4,5)28(36)14-17-32(27,19-37-22(3)34)25(24)13-16-30(23,31)6/h8,21,23,26-28,33,35-36H,9-19H2,1-7H3/b20-8-/t21-,23+,26?,27-,28-,30+,31-,32-/m0/s1 InChIKey: UBOFIPWTXMSWDI-ISGKCMTKSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: colossolactone a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 516.76 Log P RDKit 5.97 Topological polar surface area (Å2 ) RDKit 86.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 32 Number of heavy atoms RDKit 37 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.25 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 27 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.84 Shape complexity RDKit 0.84 Number of rotatable bonds SwissADME 8 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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