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
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 33.0

Cross References

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