Structure Database (LMSD)
Common Name
Cytochalasin J3
Systematic Name
Synonyms
3D model of Cytochalasin J3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
WSPVFJOMQYINNH-ZTKWOVAKSA-N
InChi (Click to copy)
InChI=1S/C28H35NO3/c1-14-10-15(2)19-13-22(30)28-24(20(29-27(28)31)12-18-8-6-5-7-9-18)16(3)17(4)26-25(28)23(19)21(11-14)32-26/h5-10,14,16,19-26,30H,4,11-13H2,1-3H3,(H,29,31)/t14-,16-,19+,20+,21-,22+,23?,24+,25+,26-,28-/m1/s1
SMILES (Click to copy)
[C@@H]1(C)C(=C)[C@H]2O[C@]3([H])C[C@H](C)C=C(C)[C@]4([H])C[C@H](O)[C@]5(C(=O)N[C@@H](CC6C=CC=CC=6)[C@]15[H])[C@@]2([H])C43
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Phomopsis sp.
(#1715245)
Sordariomycetes
(#147550)
Cytochalasins from an Australian Marine Sediment-Derived Phomopsis sp. (CMB-M0042F): Acid-Mediated Intramolecular Cycloadditions Enhance Chemical Diversity.,
J Org Chem, 2017
J Org Chem, 2017
Pubmed ID:
28831797
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
6
Aromatic Rings
1
Rotatable Bonds
2
Van der Waals Molecular Volume
429.43
Topological Polar Surface Area
60.63
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.05
Molar Refractivity
125.64
Admin
Created at
28th Jul 2020
Updated at
7th Feb 2021