Secondary metabolite: Igniaren B Summary Molecular formula: C30H48O2
SMILES: CC(C(=C)C[C@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CCC2[C@]1(C)CC[C@H]([C@H]2C)O)C)C)O)C InChI: InChI=1S/C30H48O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h10,12,18,20-23,26-27,31-32H,3,9,11,13-17H2,1-2,4-8H3/t20-,21-,22?,23+,26+,27+,28-,29+,30-/m0/s1 InChIKey: ORNNIOPPXVEPKC-DNAHYVPOSA-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: igniaren b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 440.71 Log P RDKit 7.08 Topological polar surface area (Å2 ) RDKit 40.46 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 32 Number of heteroatoms RDKit 2 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.3 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 24 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 5 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 
