Secondary metabolite: Schizine B Summary Molecular formula: C26H26N2O5
SMILES: O=C1O[C@H]2CC(C)(C)[C@H]3[C@@]4(C2=N[C@H]1Cc1c[nH]c2c1cccc2)C(=O)OC1[C@H]4C(=CC3)CO1 InChI: InChI=1S/C26H26N2O5/c1-25(2)10-18-21(26-19(25)8-7-13-12-31-23(20(13)26)33-24(26)30)28-17(22(29)32-18)9-14-11-27-16-6-4-3-5-15(14)16/h3-7,11,17-20,23,27H,8-10,12H2,1-2H3/t17-,18-,19-,20+,23?,26+/m0/s1 InChIKey: KJGOXXYRSAWVEF-LNXYMLJESA-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: schizine b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 446.5 Log P RDKit 3.34 Topological polar surface area (Å2 ) RDKit 89.98 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 26 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 2 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.23 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 13 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.5 Shape complexity RDKit 0.5 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 3 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 1 Number of aromatic rings RDKit 2 Total number of rings RDKit 7 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 2 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
TOP 
