Mono-(6-p-toluenesulfonyl)-beta-cyclodextrin

CAS	67217-55-4
Structure
Synonyms	Mono-(6-p-toluenesulfonyl)-β-cyclodextrin
IUPAC Name	[(1S,3R,5R,6S,8R,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,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(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]nonatetracontan-10-yl]methyl 4-methylbenzenesulfonate
Molecular Weight	1289.17
Molecular Formula	C49H76O37S
Canonical SMILES	CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@H](O2)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O3)[C@@H]([C@H]9O)O)CO)CO)CO)CO)CO)CO)O)O
InChI	InChI=1S/C49H76O37S/c1-13-2-4-14(5-3-13)87(70,71)72-12-21-42-28(62)35(69)49(79-21)85-41-20(11-55)77-47(33(67)26(41)60)83-39-18(9-53)75-45(31(65)24(39)58)81-37-16(7-51)73-43(29(63)22(37)56)80-36-15(6-50)74-44(30(64)23(36)57)82-38-17(8-52)76-46(32(66)25(38)59)84-40-19(10-54)78-48(86-42)34(68)27(40)61/h2-5,15-69H,6-12H2,1H3/t15-,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-,49-/m1/s1
InChI Key	URYLJCBFCXEADB-XISQNVKBSA-N
Melting Point	179 °C
Purity	98%
Density	1.591±0.06 g/ml
Appearance	White to off-white powder