TAXAGIFINE

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
UNII H6F6Z86DFD
EPA CompTox DTXSID801336359

Structure

InChI Key FQCUWQFKTUBVLA-PGBLWRDZSA-N
Smiles CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/C5=CC=CC=C5
InChI
InChI=1S/C37H44O13/c1-19-26(50-29(43)15-14-24-12-10-9-11-13-24)17-28(46-20(2)38)35(7)30(19)31(47-21(3)39)25-16-27(42)36(8)37(44,34(25,6)18-45-36)33(49-23(5)41)32(35)48-22(4)40/h9-15,25-26,28,30-33,44H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28-,30-,31+,32-,33-,34-,35+,36+,37-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H44O13
Molecular Weight 696.28
AlogP 3.05
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 178.03
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 81489-69-2
NORMAN SUSDAT
FDA SRS H6F6Z86DFD
PubChem 44316472
ChemSpider 23168591.0
CONTENTS