Secondary metabolite: Caputmedusin B Summary Molecular formula: C43H52N2O12
SMILES: COC(=O)[C@H](N1Cc2c(C1=O)cc(c(c2O)C/C=C(/CC/C=C(/C(=O)O)C)C)O)CCCCN1Cc2c(C1=O)cc(c(c2O)C/C=C(/CC/C=C(/C(=O)O)C)C)O InChI: InChI=1S/C43H52N2O12/c1-24(10-8-12-26(3)41(52)53)15-17-28-35(46)20-30-32(37(28)48)22-44(39(30)50)19-7-6-14-34(43(56)57-5)45-23-33-31(40(45)51)21-36(47)29(38(33)49)18-16-25(2)11-9-13-27(4)42(54)55/h12-13,15-16,20-21,34,46-49H,6-11,14,17-19,22-23H2,1-5H3,(H,52,53)(H,54,55)/b24-15+,25-16+,26-12+,27-13+/t34-/m1/s1 InChIKey: OVAMCBRSHMHOFE-URTODDBRSA-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 b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 788.89 Log P RDKit 6.43 Topological polar surface area (Å2 ) RDKit 222.44 Number of hydrogen bond acceptors RDKit 10 Number of hydrogen bond donors RDKit 6 Number of carbon atoms RDKit 43 Number of heavy atoms RDKit 57 Number of heteroatoms RDKit 14 Number of nitrogen atoms RDKit 2 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.02 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 25 Number of sp3 hybridized carbon atoms RDKit 18 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.42 Shape complexity RDKit 0.42 Number of rotatable bonds SwissADME 20 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 2 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 2 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 2 Total number of rings RDKit 4 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 4
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