Secondary metabolite: Fomitopsin E Summary Molecular formula: C34H50O7
SMILES: OC(=O)CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2C[C@H]2O[C@]3(OC(=O)[C@H]([C@@H]3C)C)C[C@H]([C@@H]3[C@@]2([C@@]1(C)CC3)C)C)C InChI: InChI=1S/C34H50O7/c1-18-17-34(20(3)19(2)29(38)41-34)40-26-15-23-22(32(7)14-11-21(18)33(26,32)8)9-10-24-30(4,5)25(12-13-31(23,24)6)39-28(37)16-27(35)36/h18-21,24-26H,9-17H2,1-8H3,(H,35,36)/t18-,19+,20+,21-,24+,25-,26-,31-,32+,33+,34+/m1/s1 InChIKey: CBRBLDIHLMPBCF-HIOCDSKKSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Steroid lactones
Synonymous chemical names: fomitopsin e
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 570.77 Log P RDKit 6.68 Topological polar surface area (Å2 ) RDKit 99.13 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 34 Number of heavy atoms RDKit 41 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 11 Stereochemical complexity RDKit 0.32 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 29 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.85 Shape complexity RDKit 0.85 Number of rotatable bonds SwissADME 4 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 2 Number of aliphatic rings RDKit 6 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 6 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 2 Number of saturated rings RDKit 4 Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
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