6I-O-(8-hydroxyquinoline)-2I,31- di-O-methylhexakis(2II-VII,3II-VII,6II-VII- tri-O-methyl)-B-cyclodextrin | SBID = 2071 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
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: C71H115NO35
M / g/mol: 1542.6585
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: 6I-O-(8-hydroxyquinoline)-2I,31- di-O-methylhexakis(2II-VII,3II-VII,6II-VII- tri-O-methyl)-B-cyclodextrin
  • Preferred Abbreviation: 6I-O-(8-hydroxyquinoline)-2I,31- di-O-methylhexakis(2II-VII,3II-VII,6II-VII- tri-O-methyl)-B-cyclodextrin
  • IUPAC Name:
  • CAS:
  • CID: -897
  • InChiKey: OSIYIJPTADCXRB-UHFFFAOYSA-N
  • InChi: InChI=1S/C71H115NO35/c1-73-27-36-44-51(79-7)59(87-15)66(95-36)103-46-38(29-75-3)97-68(61(89-17)53(46)81-9)105-48-40(31-77-5)99-70(63(91-19)55(48)83-11)107-50-42(33-93-35-25-21-23-34-24-22-26-72-43(34)35)100-71(64(92-20)57(50)85-13)106-49-41(32-78-6)98-69(62(90-18)56(49)84-12)104-47-39(30-76-4)96-67(60(88-16)54(47)82-10)102-45-37(28-74-2)94-65(101-44)58(86-14)52(45)80-8/h21-26,36-42,44-71H,27-33H2,1-20H3
  • 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)COc1cccc2c1nccc2)[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](COC4=C(N=CC=C5)C5=CC=C4)O[C@@H]1O[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](O[C@@H]9[C@@H](OC)[C@H](OC)[C@H](O[C@@H]%10[C@@H](OC)[C@H](OC)[C@H]3O[C@H]%10COC)O[C@H]9COC)O[C@H]8COC)O[C@H]7COC)O[C@@H]6COC