CAS 121916-94-7 3A-Amino-3A-deoxy-(2AS,3AS)-alpha-cyclodextrin, Hydrate

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

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Catalog Number

ACM121916947-1

Product Name

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

Structure

CAS

121916-94-7

Category

Macrocycles

IUPAC Name

(5R,10R,15R,20R,25R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41S,42S)-41-amino-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol

Molecular Weight

971.9g/mol

Molecular Formula

C36H61NO29

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(O2)C(C7O)O)CO)CO)CO)CO)CO)O)N)O

InChI

InChI=1S/C36H61NO29/c37-13-14(44)31-55-7(1-38)25(13)61-32-20(50)15(45)27(9(3-40)56-32)63-34-22(52)17(47)29(11(5-42)58-34)65-36-24(54)19(49)30(12(6-43)60-36)66-35-23(53)18(48)28(10(4-41)59-35)64-33-21(51)16(46)26(62-31)8(2-39)57-33/h7-36,38-54H,1-6,37H2/t7-,8-,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?/m1/s1

InChI Key

TXBHONGFOHSVMN-LRGPBYCASA-N

Complexity

1530

Covalently-Bonded Unit Count

Exact Mass

971.332925g/mol

Formal Charge

Heavy Atom Count

Monoisotopic Mass

971.332925g/mol

Rotatable Bond Count