Secondary metabolite: 3b,7b-Dihydroxy-11,15,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester Summary Molecular formula: C31H44O7
SMILES: COC(=O)C(CC(=O)C[C@H](C1=CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)CC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI: InChI=1S/C31H44O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h13,16-17,20,22-23,33,35H,9-12,14-15H2,1-8H3/t16-,17?,20+,22?,23+,29+,30-,31+/m1/s1 InChIKey: XCOZTXYRNZTFEU-AEWPQSQUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 3b,7b-dihydroxy-11,15,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 528.69 Log P RDKit 4.14 Topological polar surface area (Å2 ) RDKit 117.97 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 38 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.74 Shape complexity RDKit 0.74 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 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
TOP 
