Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK11000010
Common NameCytochalasin J2
Systematic Name-
Synonyms-
Exact Mass
433.2617 (neutral)    Calculate m/z:
FormulaC28H35NO3
CategoryPolyketides [PK]
Main ClassCytochalasins [PK11]
Sub Class-
PubChem CID139591401
InChIKeyCZABEFNJKKLRKT-ZCTQIHNESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H35NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-15,17,19,22-26,30-31H,4,9,16H2,1-3H3,(H,29,32)/b12-8+,14-13+,18-15-/t17-,19+,22-,23-,24+,25-,26+,28+/m0/s1
Click to highlight InChI
SMILES
[C@@H]1(C)C(=C)[C@@H](O)[C@]2([H])C=CC[C@H](C)C=C(C)C=C[C@@H](O)[C@@]32C(=O)N[C@@H](CC2C=CC=CC=2)[C@]13[H]
Click to highlight SMILES
StatusActive
ReferencesCytochalasins from an Australian Marine Sediment-Derived Phomopsis sp. (CMB-M0042F): Acid-Mediated Intramolecular Cycloadditions Enhance Chemical Diversity
J. Org. Chem
DOI: 10.1021/acs.joc.7b01793
PMID: 28831797
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
448.87Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.83Molar
Refractivity
129.16