Secondary metabolite: Lanosta-7,9(11),24-trien-3b,15 a ,22b-triacetoxy-26-oic acid Summary Molecular formula: C36H52O8
SMILES: CC(=O)O[C@H]1C[C@@H]([C@@]2([C@]1(C)C1=CCC3[C@](C1=CC2)(C)CC[C@@H](C3(C)C)OC(=O)C)C)[C@@H]([C@@H](OC(=O)C)C/C=C(/C(=O)O)C)C InChI: InChI=1S/C36H52O8/c1-20(32(40)41)11-13-28(42-22(3)37)21(2)27-19-31(44-24(5)39)36(10)26-12-14-29-33(6,7)30(43-23(4)38)16-17-34(29,8)25(26)15-18-35(27,36)9/h11-12,15,21,27-31H,13-14,16-19H2,1-10H3,(H,40,41)/b20-11+/t21-,27+,28-,29?,30-,31-,34+,35+,36+/m0/s1 InChIKey: OCLVBEOPEKEKNM-JULLMSSDSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: lanosta-7,9(11),24-trien-3b,15 a ,22b-triacetoxy-26-oic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 612.8 Log P RDKit 6.97 Topological polar surface area (Å2 ) RDKit 116.2 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 36 Number of heavy atoms RDKit 44 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.25 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 26 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.72 Shape complexity RDKit 0.72 Number of rotatable bonds SwissADME 11 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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