chempirical

Mono-(6-Tetraethylenepentamine-6-deoxy)-beta-cyclodextrin

C50H91N5O34CAS 343315-27-51306.28 g/mol

Open in Covalent MOL file
NHNHNHNHOOOOHOHOOHOOHOOHOHOOOOHOHOOOHHOOOOOHOHHOHOHOOHOHOHOHOHH2N
AcetalAlcoholEtherPrimary amineSecondary amine

Properties

Molecular formula
C50H91N5O34
Molar mass
1306.28 g/mol
Exact mass
1305.5545 Da
logP
-16.91Crippen estimate
Polar surface area
608.0 Ų
H-bond donors / acceptors
25 / 39
Rotatable bonds
19

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
343315-27-5
SMILES
C(CNCCNCCNCCNCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)N
InChIKey
MVUUNAABEYLRIC-UHFFFAOYSA-N
InChI
InChI=1S/C50H91N5O34/c51-1-2-52-3-4-53-5-6-54-7-8-55-9-16-37-23(62)30(69)44(76-16)84-38-17(10-56)78-46(32(71)25(38)64)86-40-19(12-58)80-48(34(73)27(40)66)88-42-21(14-60)82-50(36(75)29(42)68)89-43-22(15-61)81-49(35(74)28(43)67)87-41-20(13-59)79-47(33(72)26(41)65)85-39-18(11-57)77-45(83-37)31(70)24(39)63/h16-50,52-75H,1-15,51H2

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Names and synonyms

1 names
  • Mono-(6-(tetraethylenepentamine)-6-deoxy)-beta-cyclodextrin

Work with Mono-(6-Tetraethylenepentamine-6-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

6A-[(2-Aminoethyl)amino]-6A-deoxy-beta-cyclodextrin60984-63-695 % similar α-Cyclodextrin10016-20-359 % similar γ-Cyclodextrin17465-86-059 % similar β-Cyclodextrin7585-39-959 % similar 6-Monodeoxy-6-monoamino-beta-cyclodextrine29390-67-859 % similar Beta-cyclodextrin hydrate68168-23-055 % similar α-D-Lactose14641-93-149 % similar β-Lactose5965-66-249 % similar

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

Elsewhere

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