Mono-(6-Mercapto-6-deoxy)-beta-Cyclodextrin

CAS	81644-55-5
Synonyms	Mono-(6-Mercapto-6-deoxy)-β-Cyclodextrin
IUPAC Name	(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25S,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,30,35-hexakis(hydroxymethyl)-25-(sulfanylmethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
Molecular Weight	1151.05
Molecular Formula	C42H70O34S
Canonical SMILES	C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)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](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CS)CO)CO)O)O)O
InChI	InChI=1S/C42H70O34S/c43-1-8-29-16(50)23(57)37(64-8)72-31-10(3-45)66-39(25(59)18(31)52)74-33-12(5-47)68-41(27(61)20(33)54)76-35-14(7-77)69-42(28(62)21(35)55)75-34-13(6-48)67-40(26(60)19(34)53)73-32-11(4-46)65-38(24(58)17(32)51)71-30-9(2-44)63-36(70-29)22(56)15(30)49/h8-62,77H,1-7H2/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	KBQFCFNGXZCYMC-FOUAGVGXSA-N
Purity	98%
Density	1.609±0.06 g/ml
pKa	9.42±0.10
Appearance	White to off-white powder