2,3,6-TRIS-O-(3-NITROPROPANOYL)HEXOPYRANOSE (COROLLIN)

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Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID10979697

Structure

InChI Key XQHIJIKPDBEMSE-WMNSZERYSA-N
Smiles C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O
InChI
InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(32-10(20)2-5-17(26)27)14(15(23)31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13+,14-,15+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21N3O15
Molecular Weight 483.1
AlogP -2.57
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 258.01
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 63461-31-4
NORMAN SUSDAT
PubChem 182708
ChemSpider 158902.0
CONTENTS