carboxymethyl-beta-cyclodextrin

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 7
Total Number of Articles : 15
PubChem 131637431
Molecular Formula

C56H84O49

SMILES

C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OCC(=O)O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OCC(=O)O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OCC(=O)O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)COCC(=O)O)COCC(=O)O)COCC(=O)O)CO)CO)CO)O)OCC(=O)O)O

InChI

InChI=1S/C56H84O49/c57-1-15-42-47(89-12-26(69)70)36(82)54(93-15)104-44-17(3-59)95-56(38(84)49(44)91-14-28(73)74)105-45-18(4-60)94-55(37(83)48(45)90-13-27(71)72)103-43-16(2-58)92-53(35(81)46(43)88-11-25(67)68)101-41-21(7-87-10-24(65)66)97-51(33(79)30(41)76)99-39-19(5-85-8-22(61)62)96-50(32(78)29(39)75)100-40-20(6-86-9-23(63)64)98-52(102-42)34(80)31(40)77/h15-21,29-60,75-84H,1-14H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t15-,16-,17-,18-,19-,20-,21-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1

synonyms
  • 218269-34-2
  • CARBOXYMETHYL BETA-CYCLODEXTRIN
  • Carboxymethyl-beta-cyclodextrin
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Properties
Property Value
MW 1541.2 g/mol
HBD 21
HBA 49
Rotatable Bond Count 28
Exact Mass 1540.4081190 g/mol
Monoisotopic Mass 1540.4081190 g/mol
Heavy Atom Count 105
Isotope Atom Count 0
Atom Stereo Count 35
Covalent Unit Count 1
Complexity 2810
xlogp -14.1
Topological Polar Surface Area 738