Structure Database (LMSD)
Common Name
Cytochalasin H2
Systematic Name
Synonyms
3D model of Cytochalasin H2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
String Representations
InChiKey (Click to copy)
DUYYCMGEIIWSFW-LHQQDTEMSA-N
InChi (Click to copy)
InChI=1S/C29H39NO4/c1-15-11-16(2)13-22(34-5)23-20(12-15)27(32)29-24(17(3)18(4)26(31)25(23)29)21(30-28(29)33)14-19-9-7-6-8-10-19/h6-10,12,16-17,20-27,31-32H,4,11,13-14H2,1-3,5H3,(H,30,33)/b15-12-/t16-,17-,20+,21+,22-,23-,24+,25+,26-,27-,29-/m1/s1
SMILES (Click to copy)
CC1=C[C@H]2[C@H]([C@@H](C[C@H](C)C1)OC)[C@H]1[C@@H](C(=C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)N=C([C@@]13[C@@H]2O)O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
1
Rotatable Bonds
3
Van der Waals Molecular Volume
467.88
Topological Polar Surface Area
78.79
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.66
Molar Refractivity
133.79
Admin
Created at
28th Jul 2020
Updated at
2nd Apr 2024