chempirical

6A-[(2-Aminoethyl)amino]-6A-deoxy-beta-cyclodextrin

C44H76N2O34CAS 60984-63-61177.07 g/mol

Open in Covalent MOL file
NHOOOOHOHOOHOOHOOHOHOOOOHOHOOOHHOOOOOHOHHOHOHOOHOHOHOHOHH2N
AcetalAlcoholEtherPrimary amineSecondary amine

Properties

Molecular formula
C44H76N2O34
Molar mass
1177.07 g/mol
Exact mass
1176.4279 Da
logP
-15.67Crippen estimate
Polar surface area
571.9 Ų
H-bond donors / acceptors
22 / 36
Rotatable bonds
10
Stereocentres
R, S, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
60984-63-6
SMILES
C(CNC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)N
InChIKey
NVTGXPLADYDNKR-LZITWAFGSA-N
InChI
InChI=1S/C44H76N2O34/c45-1-2-46-3-10-31-17(53)24(60)38(67-10)75-32-11(4-47)69-40(26(62)19(32)55)77-34-13(6-49)71-42(28(64)21(34)57)79-36-15(8-51)73-44(30(66)23(36)59)80-37-16(9-52)72-43(29(65)22(37)58)78-35-14(7-50)70-41(27(63)20(35)56)76-33-12(5-48)68-39(74-31)25(61)18(33)54/h10-44,46-66H,1-9,45H2/t10-,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-,43-,44-/m1/s1

Weigh it out

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

Work with 6A-[(2-Aminoethyl)amino]-6A-deoxy-beta-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

Mono-(6-Tetraethylenepentamine-6-deoxy)-beta-cyclodextrin343315-27-595 % similar α-Cyclodextrin10016-20-363 % similar γ-Cyclodextrin17465-86-063 % similar β-Cyclodextrin7585-39-963 % similar 6-Monodeoxy-6-monoamino-beta-cyclodextrine29390-67-862 % similar Beta-cyclodextrin hydrate68168-23-058 % similar α-D-Lactose14641-93-151 % similar β-Lactose5965-66-251 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook