Secondary metabolite: 3b,15a -Diacetoxy-22a-hydroxylanosta-7,9(11),24-trien-26-oic acid Summary Molecular formula: C34H50O7
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](C/C=C(/C(=O)O)C)O)C InChI: InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(37)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(40-21(3)35)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+/t20-,25+,26+,27?,28-,29-,32+,33+,34+/m0/s1 InChIKey: XITBGHDSLKRVMR-IVBDKYIYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 3b,15a -diacetoxy-22a-hydroxylanosta-7,9(11),24-trien-26-oic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 570.77 Log P RDKit 6.4 Topological polar surface area (Å2 ) RDKit 110.13 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 34 Number of heavy atoms RDKit 41 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 25 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.74 Shape complexity RDKit 0.74 Number of rotatable bonds SwissADME 9 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
TOP 
