2-BUTENOIC ACID, 2-METHYL-, (3AR,4R,6R,7S,9S,11AR)-2,3,3A,4,5,6,7,8,9,11A-DECAHYDRO-7,9-DIHYDROXY-6,10-DIMETHYL-3-METHYLENE-2-OXO-6,9-EPOXY(10Z)-CYCLODECA[B]FURAN-4-YL ESTER, (2Z)- (NIVEUSIN C)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID801098804

Structure

InChI Key WGVJNQGTZSPMCY-HCGNKCLASA-N
Smiles C/C=C(/C)C(=O)O[C@@H]1C[C@@]2([C@H](C[C@@](O2)(/C(=C[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)O)C
InChI
InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14-,15+,16+,19-,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26O7
Molecular Weight 378.17
AlogP 1.54
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 102.29
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 75680-27-2
NORMAN SUSDAT
PubChem 5281488
ChemSpider 4444825.0
CONTENTS