Mono(6-carboxymethylamino-6-deoxy)-β-Cyclodextrin | SBID = 540 | Compound | Custom Molecule

Molecular Properties

Interactions: 5
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge:
Number of H-Bond Donors:
Number of H-Bond Acceptors:
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C44H73NO36
M / g/mol: 1192.04
Complexity:
Number of Conformers:

Identifiers

  • Tags: carbohydrate, macrocycle, typical host
  • Name: Mono(6-carboxymethylamino-6-deoxy)-β-Cyclodextrin
  • Preferred Abbreviation: Mono(6-carboxymethylamino-6-deoxy)-β-CD
  • IUPAC Name:
  • CAS:
  • CID: -120
  • InChiKey: GJVFLDWWRXIOCQ-BAUPKPRLSA-N
  • InChi: InChI=1S/C44H73NO36/c46-3-10-32-19(56)26(63)40(70-10)78-34-12(5-48)72-42(28(65)21(34)58)80-36-14(7-50)74-44(30(67)23(36)60)81-37-15(8-51)73-43(29(66)22(37)59)79-35-13(6-49)71-41(27(64)20(35)57)77-33-11(4-47)69-39(25(62)18(33)55)75-31-9(1-45-2-16(52)53)68-38(76-32)24(61)17(31)54/h9-15,17-51,54-67H,1-8H2,(H,52,53)/t9-,10-,11-,12-,13-,14-,15+,17?,18?,19-,20-,21?,22+,23?,24-,25-,26-,27-,28-,29+,30-,31-,32-,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43+,44-/m1/s1
  • CanoSmiles: O[C@@H]1C([C@H](O[C@@H]2[C@H](O)C(O)[C@H](O3)[C@@H](CO)O2)[C@@H](CNCC(O)=O)O[C@@H]1O[C@@H]4[C@@H](CO)O[C@H](O[C@H]5C(O)[C@@H](O)[C@@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](O)[C@@H]([C@H](O[C@H]8[C@H](O)[C@H]([C@@H]3O[C@@H]8CO)O)O[C@H]7CO)O)[C@H](O)C6O)O[C@@H]5CO)[C@H](O)[C@H]4O)O
  • IsoSmiles: O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)O2)[C@@H](CNCC(O)=O)O[C@@H]1O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O)[C@H]3O[C@H]8CO)O[C@H]7CO)O[C@H]6CO)O[C@H]5CO)O[C@@H]4CO