Secondary metabolite: Caputmedusin C Summary Molecular formula: C28H31NO7
SMILES: COC(=O)[C@@H](N1Cc2c(C1=O)cc(c(c2O)C/C=C(/CC/C=C(/C(=O)O)C)C)O)Cc1ccccc1 InChI: InChI=1S/C28H31NO7/c1-17(8-7-9-18(2)27(33)34)12-13-20-24(30)15-21-22(25(20)31)16-29(26(21)32)23(28(35)36-3)14-19-10-5-4-6-11-19/h4-6,9-12,15,23,30-31H,7-8,13-14,16H2,1-3H3,(H,33,34)/b17-12+,18-9+/t23-/m0/s1 InChIKey: WWELGDZQLGAIBV-WBPVCKLFSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic acids and derivatives Class: Carboxylic acids and derivatives
Sub class: Amino acids, peptides, and analogues
Synonymous chemical names: caputmedusin c
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 493.56 Log P RDKit 4.14 Topological polar surface area (Å2 ) RDKit 124.37 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 36 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.04 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 19 Number of sp3 hybridized carbon atoms RDKit 9 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.32 Shape complexity RDKit 0.32 Number of rotatable bonds SwissADME 11 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 2 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 2 Total number of rings RDKit 3 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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