Secondary metabolite: 19,20-Epoxycytochalasin D Summary Molecular formula: C30H37NO7
SMILES: CC(=O)O[C@@H]1C2OC2[C@@](C)(O)C(=O)[C@H](C/C=C/[C@@H]2[C@]31C(=O)N[C@H]([C@@H]3[C@H](C)C(=C)[C@H]2O)Cc1ccccc1)C InChI: InChI=1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15-16,20-24,26-27,33,36H,3,10,14H2,1-2,4-5H3,(H,31,35)/b13-9+/t15-,16+,20-,21-,22-,23+,24?,26?,27+,29-,30-/m0/s1 InChIKey: WHJRAYUHVRYTTH-SJPOVNCESA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Isoindoles and derivatives
Sub class: Isoindolines
Synonymous chemical names: 19,20-epoxycytochalasin d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 523.63 Log P RDKit 2.13 Topological polar surface area (Å2 ) RDKit 125.46 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 38 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 11 Stereochemical complexity RDKit 0.37 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 13 Number of sp3 hybridized carbon atoms RDKit 17 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.57 Shape complexity RDKit 0.57 Number of rotatable bonds SwissADME 4 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 2 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 5 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 5
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