Secondary metabolite: Fumitremorgin C Summary Molecular formula: C22H25N3O3
SMILES: COc1ccc2c(c1)[nH]c1c2C[C@@H]2N([C@H]1C=C(C)C)C(=O)[C@H]1N(C2=O)CCC1 InChI: InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1 InChIKey: DBEYVIGIPJSTOR-FHWLQOOXSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Indoles and derivatives
Sub class: Pyridoindoles
Synonymous chemical names: fumitremorgin c
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 379.46 Log P RDKit 2.94 Topological polar surface area (Å2 ) RDKit 65.64 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 22 Number of heavy atoms RDKit 28 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 3 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.14 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 12 Number of sp3 hybridized carbon atoms RDKit 10 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.45 Shape complexity RDKit 0.45 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 3 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 1 Number of aromatic rings RDKit 2 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 2 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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