Secondary metabolite: Corallocin B Summary Molecular formula: C27H33NO4
SMILES: COc1cc2C(=O)N(Cc2c(c1C/C=C(/CCC=C(C)C)C)O)CCc1ccc(cc1)O InChI: InChI=1S/C27H33NO4/c1-18(2)6-5-7-19(3)8-13-22-25(32-4)16-23-24(26(22)30)17-28(27(23)31)15-14-20-9-11-21(29)12-10-20/h6,8-12,16,29-30H,5,7,13-15,17H2,1-4H3/b19-8+ InChIKey: FLSSXXIBSVDSKS-UFWORHAWSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Isoindoles and derivatives
Sub class: Isoindolines
Synonymous chemical names: corallocin b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 435.56 Log P RDKit 5.54 Topological polar surface area (Å2 ) RDKit 70 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 27 Number of heavy atoms RDKit 32 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 0 Stereochemical complexity RDKit 0 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 17 Number of sp3 hybridized carbon atoms RDKit 10 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.37 Shape complexity RDKit 0.37 Number of rotatable bonds SwissADME 9 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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