Secondary metabolite: 3a-Acetylpolyporenic acid Summary Molecular formula: C33H52O5
SMILES: CC(=O)O[C@@H]1CC[C@]2(C(C1(C)C)CCC1=C2C[C@H](O)[C@]2([C@@]1(C)CC[C@@H]2C(CCC(=C)[C@@H](C(=O)O)C)C)C)C InChI: InChI=1S/C33H52O5/c1-19(21(3)29(36)37)10-11-20(2)23-14-17-32(8)24-12-13-26-30(5,6)28(38-22(4)34)15-16-31(26,7)25(24)18-27(35)33(23,32)9/h20-21,23,26-28,35H,1,10-18H2,2-9H3,(H,36,37)/t20?,21-,23+,26?,27-,28+,31+,32-,33-/m0/s1 InChIKey: RBSWPLGAXXFHGY-JJAAPAMKSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 3a-acetylpolyporenic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 528.77 Log P RDKit 7.33 Topological polar surface area (Å2 ) RDKit 83.83 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 33 Number of heavy atoms RDKit 38 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.27 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 27 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.82 Shape complexity RDKit 0.82 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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