methyl-beta-cyclodextrin

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 653
Total Number of Articles : 626
PubChem 51051622
Molecular Formula

C54H94O35

SMILES

CO[C@H]1[C@@H]([C@H]2[C@H](O[C@@H]1O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3OC)OC)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4OC)OC)O[C@@H]5[C@H](O[C@@H]([C@H]([C@@H]5OC)OC)O[C@@H]6[C@H](O[C@@H]([C@H]([C@@H]6OC)OC)O[C@@H]7[C@H](O[C@@H]([C@H]([C@@H]7OC)OC)O[C@@H]8[C@H](O[C@H](O2)[C@H]([C@@H]8O)OC)CO)CO)CO)CO)CO)CO)CO)O

InChI

InChI=1S/C54H94O35/c1-64-36-28(63)30-21(14-56)76-48(36)83-29-20(13-55)77-49(37(65-2)27(29)62)85-31-22(15-57)79-51(44(72-9)38(31)66-3)87-33-24(17-59)81-53(46(74-11)40(33)68-5)89-35-26(19-61)82-54(47(75-12)42(35)70-7)88-34-25(18-60)80-52(45(73-10)41(34)69-6)86-32-23(16-58)78-50(84-30)43(71-8)39(32)67-4/h20-63H,13-19H2,1-12H3/t20-,21-,22-,23-,24-,25-,26-,27-,28-,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-/m1/s1

synonyms
  • Methyl-|A-cyclodextrin
  • MFCD00074980
  • methyl beta-cyclodextrin
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Properties
Property Value
MW 1303.3 g/mol
HBD 9
HBA 35
Rotatable Bond Count 19
Exact Mass 1302.5575647 g/mol
Monoisotopic Mass 1302.5575647 g/mol
Heavy Atom Count 89
Isotope Atom Count 0
Atom Stereo Count 35
Covalent Unit Count 1
Complexity 2050
xlogp -8.6
Topological Polar Surface Area 422