Secondary metabolite: 3b-Hydroxy-15a-acetoxy-5alanosta-7,9(11),24-trien-26-al Summary Molecular formula: C31H46O4
SMILES: O=C/C(=C/CC[C@H]([C@H]1C[C@@H](C2[C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)OC(=O)C)C)/C InChI: InChI=1S/C31H46O4/c1-19(18-32)9-8-10-20(2)24-17-25(35-21(3)33)28-22-11-12-26-29(4,5)27(34)14-16-30(26,6)23(22)13-15-31(24,28)7/h9,11,13,18,20,24-28,34H,8,10,12,14-17H2,1-7H3/b19-9+/t20-,24-,25+,26+,27+,28?,30-,31-/m1/s1 InChIKey: RIJMEOHCVLVEOC-MHEPUCMQSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Bile acids, alcohols and derivatives
Synonymous chemical names: 3b-hydroxy-15a-acetoxy-5alanosta-7,9(11),24-trien-26-al
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 482.7 Log P RDKit 6.59 Topological polar surface area (Å2 ) RDKit 63.6 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 35 Number of heteroatoms RDKit 4 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 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
TOP 
