SOLANID-5-EN-3-YL 2-O-(6-DEOXYHEXOPYRANOSYL)HEXOPYRANOSIDE (BETA1-CHACONINE)

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Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID40963766

Structure

InChI Key ZLSYCIYRYZUJCZ-MTXMLOAPSA-N
Smiles C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C
InChI
InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3/t18-,19+,20-,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H63NO10
Molecular Weight 705.45
AlogP 2.33
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 161.54
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 472-51-5
NORMAN SUSDAT
PubChem 119393
ChemSpider 10181229.0
CONTENTS