Secondary metabolite: Australic acid Summary Molecular formula: C32H42O7
SMILES: OC(=O)CC[C@@]1(C)[C@@H](C[C@@H]2[C@]3(C1=CC(=O)[C@]1([C@@]3(C)[C@H](C[C@@H]1/C(=C[C@H]1C[C@H](C(=O)O1)C)/C)C(=O)C)C)O2)C(=C)C InChI: InChI=1S/C32H42O7/c1-16(2)21-14-26-32(39-26)24(29(21,6)10-9-27(35)36)15-25(34)30(7)22(13-23(19(5)33)31(30,32)8)17(3)11-20-12-18(4)28(37)38-20/h11,15,18,20-23,26H,1,9-10,12-14H2,2-8H3,(H,35,36)/b17-11-/t18-,20+,21+,22-,23-,26-,29+,30+,31-,32+/m1/s1 InChIKey: DDMDFQFSDBWUKJ-UKDIAUJWSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: australic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 538.68 Log P RDKit 5.24 Topological polar surface area (Å2 ) RDKit 110.27 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 32 Number of heavy atoms RDKit 39 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.31 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 22 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.69 Shape complexity RDKit 0.69 Number of rotatable bonds SwissADME 7 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 2 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 2 Number of saturated rings RDKit 4 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
TOP 
