Secondary metabolite: 12b-Acetoxy-7b-hydroxy-3,11,15,23-tetraoxo-5 a -lanosta-8,20-dien-26-oic acid Summary Molecular formula: C32H42O9
SMILES: CC(=O)O[C@@H]1C(=O)C2=C([C@]3([C@@]1(C)[C@H](CC3=O)C(=CC(=O)CC(C(=O)O)C)C)C)[C@@H](O)C[C@@H]1[C@]2(C)CCC(=O)C1(C)C InChI: InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h11,16,19-21,27,35H,9-10,12-14H2,1-8H3,(H,39,40)/t16?,19-,20+,21+,27-,30+,31+,32+/m1/s1 InChIKey: DKZXEHHGZYVJLI-UTDLKPAVSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 12b-acetoxy-7b-hydroxy-3,11,15,23-tetraoxo-5 a -lanosta-8,20-dien-26-oic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 570.68 Log P RDKit 3.8 Topological polar surface area (Å2 ) RDKit 152.11 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 32 Number of heavy atoms RDKit 41 Number of heteroatoms RDKit 9 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 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 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 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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