chempirical

6-Deoxy-6-azido-β-cyclodextrin

C42H69N3O34CAS 98169-85-81160.00 g/mol

Open in Covalent MOL file
N−N+NOOHOOHOOHOHOOHOHOHOHOOOHHOOOHHOOOHOHOOHOOHOOHOHOOOHOOH
AcetalAlcoholAzideEther

Properties

Molecular formula
C42H69N3O34
Molar mass
1160.00 g/mol
Exact mass
1159.3762 Da
Melting point
205 °C (decomposes)
logP
-13.91Crippen estimate
Polar surface area
582.6 Ų
H-bond donors / acceptors
20 / 35
Rotatable bonds
8
Stereocentres
R, R, S, R, R, R, S, R, R, R, S, R, R, R, S, R, R, R, S, R, R, R, S, R, R, R, S, R, R, R, R, R, R, R, Rin SMILES atom order

Identifiers

CAS number
98169-85-8
SMILES
[N-]=[N+]=NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[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](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIKey
CNXCXSMYMLPAMS-FOUAGVGXSA-N
InChI
InChI=1S/C42H69N3O34/c43-45-44-1-8-29-15(52)22(59)36(66-8)74-30-9(2-46)68-38(24(61)17(30)54)76-32-11(4-48)70-40(26(63)19(32)56)78-34-13(6-50)72-42(28(65)21(34)58)79-35-14(7-51)71-41(27(64)20(35)57)77-33-12(5-49)69-39(25(62)18(33)55)75-31-10(3-47)67-37(73-29)23(60)16(31)53/h8-42,46-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,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-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • β-Cyclodextrin, 6A-azido-6A-deoxy-
  • 2,4,7,9,12,14,17,19,22,24,27,29,32,34-Tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane, β-cyclodextrin deriv.
  • 6A-Azido-6A-deoxy-β-cyclodextrin
  • 6-Azido-6-deoxycyclomaltoheptaose
  • Mono-6-deoxy-6-azido-β-cyclodextrin
  • 6-Monoazido-β-cyclodextrin
  • Mono(6-azido-6-desoxy)-β-cyclodextrin
  • 6-Monoazido-6-deoxy-β-cyclodextrin
  • Mono-6A-azido-β-cyclodextrin
  • 6-Monoazido-6-monodeoxy-β-cyclodextrin

Work with 6-Deoxy-6-azido-β-cyclodextrin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

α-Cyclodextrin10016-20-365 % similar γ-Cyclodextrin17465-86-065 % similar β-Cyclodextrin7585-39-965 % similar α-D-Lactose14641-93-152 % similar β-Lactose5965-66-252 % similar Lactose, monohydrate10039-26-649 % similar β-Cyclodextrin-epichlorohydrin copolymer25655-42-949 % similar α-Lactose monohydrate5989-81-149 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook