Secondary metabolite: 12b-Acetoxy-3b,7b-dihydroxy-11,15,23-trioxolanost-8-en-26-oic acid butyl ester Summary Molecular formula: C36H54O9
SMILES: CCCCOC(=O)C(CC(=O)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)[C@H](OC(=O)C)C(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI: InChI=1S/C36H54O9/c1-10-11-14-44-32(43)20(3)16-22(38)15-19(2)23-17-27(41)36(9)28-24(39)18-25-33(5,6)26(40)12-13-34(25,7)29(28)30(42)31(35(23,36)8)45-21(4)37/h19-20,23-26,31,39-40H,10-18H2,1-9H3/t19-,20?,23-,24+,25+,26+,31-,34+,35+,36+/m1/s1 InChIKey: RTEHLCKIRCYCAH-AHVPDOLASA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 12b-acetoxy-3b,7b-dihydroxy-11,15,23-trioxolanost-8-en-26-oic acid butyl ester
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 630.82 Log P RDKit 4.93 Topological polar surface area (Å2 ) RDKit 144.27 Number of hydrogen bond acceptors RDKit 9 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 36 Number of heavy atoms RDKit 45 Number of heteroatoms RDKit 9 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.28 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 29 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.81 Shape complexity RDKit 0.81 Number of rotatable bonds SwissADME 12 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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