Secondary metabolite: Methyl australate Summary Molecular formula: C33H44O8
SMILES: COC(=O)CC[C@@]1(C)C(C[C@@H]2[C@]3(C1=CC(=O)[C@]1([C@@]3(C)[C@H](OC(=O)C)C[C@@H]1/C(=C[C@@H]1C[C@H](C(=O)O1)C)/C)C)O2)C(=C)C InChI: InChI=1S/C33H44O8/c1-17(2)22-14-27-33(41-27)24(30(22,6)11-10-28(36)38-9)16-25(35)31(7)23(15-26(32(31,33)8)39-20(5)34)18(3)12-21-13-19(4)29(37)40-21/h12,16,19,21-23,26-27H,1,10-11,13-15H2,2-9H3/b18-12-/t19-,21-,22?,23-,26-,27-,30+,31+,32-,33+/m1/s1 InChIKey: RZBUQPAKXNFVKS-MEYWHSBLSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: methyl australate
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 568.71 Log P RDKit 5.05 Topological polar surface area (Å2 ) RDKit 108.5 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 33 Number of heavy atoms RDKit 41 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.3 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.7 Shape complexity RDKit 0.7 Number of rotatable bonds SwissADME 9 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
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