CAS 117194-77-1 3A-Amino-3A-deoxy-(2AS,3AS)-β-cyclodextrin Hydrate

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3A-Amino-3A-deoxy-(2AS,3AS)-β-cyclodextrin Hydrate

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Catalog Number

ACM117194771-3

Product Name

3A-Amino-3A-deoxy-(2AS,3AS)-β-cyclodextrin Hydrate

Structure

CAS

117194-77-1

Category

Supramolecular Host Materials

IUPAC Name

(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48S,49S)-48-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol

Molecular Weight

1134g/mol

Molecular Formula

C42H71NO34

Canonical SMILES

C(C1C2C(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)N)O

InChI

InChI=1S/C42H71NO34/c43-15-16(51)36-64-8(1-44)29(15)71-37-23(58)17(52)31(10(3-46)65-37)73-39-25(60)19(54)33(12(5-48)67-39)75-41-27(62)21(56)35(14(7-50)69-41)77-42-28(63)22(57)34(13(6-49)70-42)76-40-26(61)20(55)32(11(4-47)68-40)74-38-24(59)18(53)30(72-36)9(2-45)66-38/h8-42,44-63H,1-7,43H2/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

InChI Key

OZLVLKFBPJMRCM-FUFZOPRGSA-N

Complexity

1840

Covalently-Bonded Unit Count

Exact Mass

1133.385748g/mol

Formal Charge

Heavy Atom Count

Monoisotopic Mass

1133.385748g/mol

Rotatable Bond Count