Mono-2-O-(p-toluenesulfonyl)-γ-cyclodextrin

Name: Mono-2-O-(p-toluenesulfonyl)-γ-cyclodextrin
SKU: ACM97227322-1
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Catalog NumberACM97227322-1

CAS Number97227-32-2

CategorySupramolecular Host Materials

Mono-2-O-(p-toluenesulfonyl)-γ-cyclodextrin

IUPAC Name

[(1S,3R,5R,6S,8R,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,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-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]hexapentacontan-48-yl] 4-methylbenzenesulfonate

Molecular Weight

1451.3g/mol

Molecular Formula

C55H86O42S

Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2C(C3C(OC2OC4C(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(C(C9O)O)OC1C(OC(O3)C(C1O)O)CO)CO)CO)CO)CO)CO)CO)CO)O

InChI

InChI=1S/C55H86O42S/c1-14-2-4-15(5-3-14)98(79,80)97-47-38(78)46-23(13-63)88-55(47)96-45-22(12-62)87-53(37(77)30(45)70)94-43-20(10-60)85-51(35(75)28(43)68)92-41-18(8-58)83-49(33(73)26(41)66)90-39-16(6-56)81-48(31(71)24(39)64)89-40-17(7-57)82-50(32(72)25(40)65)91-42-19(9-59)84-52(34(74)27(42)67)93-44-21(11-61)86-54(95-46)36(76)29(44)69/h2-5,16-78H,6-13H2,1H3/t16-,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-,49-,50-,51-,52-,53-,54-,55-/m1/s1

InChI Key

USRILNNILPQZNC-SCLKBCEUSA-N

Complexity

2580

Covalently-Bonded Unit Count

Exact Mass

1450.431438g/mol

Formal Charge

Heavy Atom Count

Monoisotopic Mass

1450.431438g/mol

Rotatable Bond Count