Secondary metabolite: Fomefficinol A Summary Molecular formula: C31H48O5
SMILES: C[C@@H]1C[C@]2(OC[C@]34[C@@H]1CC[C@@]4(C)C1=C(C[C@@H]3O)[C@@]3(C)CC[C@H](C([C@@H]3CC1)(C)C)O)OC(=O)[C@H]([C@@H]2C)C InChI: InChI=1S/C31H48O5/c1-17-15-31(19(3)18(2)26(34)36-31)35-16-30-20(17)10-13-29(30,7)21-8-9-23-27(4,5)24(32)11-12-28(23,6)22(21)14-25(30)33/h17-20,23-25,32-33H,8-16H2,1-7H3/t17-,18+,19+,20-,23+,24-,25+,28-,29+,30+,31+/m1/s1 InChIKey: KZYMUMWRDHVBQQ-QQOUVJANSA-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: fomefficinol a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 500.72 Log P RDKit 5.63 Topological polar surface area (Å2 ) RDKit 75.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 36 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 11 Stereochemical complexity RDKit 0.35 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 28 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.9 Shape complexity RDKit 0.9 Number of rotatable bonds SwissADME 0 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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