permethylated β-cyclodextrin | SBID = 2069 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 6
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C63H112O35
M / g/mol: 1429.54238
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: permethylated β-cyclodextrin
  • Preferred Abbreviation: PM-β-CD
  • IUPAC Name:
  • CAS:
  • CID: -895
  • InChiKey: DSDAICPXUXPBCC-UHFFFAOYSA-N
  • InChi: InChI=1S/C63H112O35/c1-64-22-29-36-43(71-8)50(78-15)57(85-29)93-37-30(23-65-2)87-59(52(80-17)44(37)72-9)95-39-32(25-67-4)89-61(54(82-19)46(39)74-11)97-41-34(27-69-6)91-63(56(84-21)48(41)76-13)98-42-35(28-70-7)90-62(55(83-20)49(42)77-14)96-40-33(26-68-5)88-60(53(81-18)47(40)75-12)94-38-31(24-66-3)86-58(92-36)51(79-16)45(38)73-10/h29-63H,22-28H2,1-21H3
  • CanoSmiles: COC[C@@H]1O[C@H]2O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@H]3[C@@H](O[C@@H](O[C@H]4[C@@H](O[C@@H](O[C@H]5[C@@H](O[C@@H](O[C@@H]1[C@H]([C@@H]2OC)OC)[C@@H](OC)[C@@H]5OC)COC)[C@@H](OC)[C@@H]4OC)COC)[C@@H](OC)[C@@H]3OC)COC
  • IsoSmiles: CO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2[C@H](OC)[C@@H](OC)[C@H](O3)[C@@H](COC)O2)[C@@H](COC)O[C@@H]1O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]5[C@@H](OC)[C@H](OC)[C@H](O[C@@H]6[C@@H](OC)[C@H](OC)[C@H](O[C@@H]7[C@@H](OC)[C@H](OC)[C@H](O[C@@H]8[C@@H](OC)[C@H](OC)[C@H]3O[C@H]8COC)O[C@H]7COC)O[C@H]6COC)O[C@H]5COC)O[C@@H]4COC