CAS 189307-64-0 3A-Amino-3A-deoxy-(2AS,3AS)-gamma-cyclodextrin, Hydrate

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

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Catalog Number

ACM189307640-1

Product Name

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

Structure

CAS

189307-64-0

Category

Macrocycles

IUPAC Name

(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55S,56S)-55-amino-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol

Molecular Weight

1296.1g/mol

Molecular Formula

C48H81NO39

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(C(C8O)O)OC9C(OC(O2)C(C9O)O)CO)CO)CO)CO)CO)CO)CO)O)N)O

InChI

InChI=1S/C48H81NO39/c49-17-18(58)41-73-9(1-50)33(17)81-42-26(66)19(59)35(11(3-52)74-42)83-44-28(68)21(61)37(13(5-54)76-44)85-46-30(70)23(63)39(15(7-56)78-46)87-48-32(72)25(65)40(16(8-57)80-48)88-47-31(71)24(64)38(14(6-55)79-47)86-45-29(69)22(62)36(12(4-53)77-45)84-43-27(67)20(60)34(82-41)10(2-51)75-43/h9-48,50-72H,1-8,49H2/t9-,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-,43-,44-,45-,46-,47-,48-/m1/s1

InChI Key

UCNMOVNZUVXILW-OJHPOGNJSA-N

Complexity

2160

Covalently-Bonded Unit Count

Exact Mass

1295.438572g/mol

Formal Charge

Heavy Atom Count

Monoisotopic Mass

1295.438572g/mol

Rotatable Bond Count