Betadex sulfobutyl ether sodium

Catalog Number	ACM182410000-1
CAS	182410-00-0
Structure
Synonyms	Sulfobutyl-β-cyclodextrin sodium
Molecular Weight	1134.98
Molecular Formula	C42H70O35
Canonical SMILES	C(CCS(=O)(=O)[O-])COCC1C2C(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(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)OCCCCS(=O)(=O)[O-])O.[Na+].[Na+]
InChI	InChI=1S/C50H86O41S2.2Na/c51-9-16-36-23(57)29(63)45(78-16)86-38-18(11-53)80-47(31(65)25(38)59)88-40-20(13-55)82-49(33(67)27(40)61)90-42-22(15-76-5-1-3-7-92(70,71)72)84-50(43(35(42)69)77-6-2-4-8-93(73,74)75)91-41-21(14-56)83-48(34(68)28(41)62)89-39-19(12-54)81-46(32(66)26(39)60)87-37-17(10-52)79-44(85-36)30(64)24(37)58;/h16-69H,1-15H2,(H,70,71,72)(H,73,74,75);/q;2*+1/p-2/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+;/m0./s1
InChI Key	RGQYVQYXCZODQW-XRONRANPSA-L
Melting Point	202-204 °C
Purity	98%
Appearance	White to off-white solid
Complexity	2500
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	35
Exact Mass	1450.372483
Heavy Atom Count	95
Hydrogen Bond Acceptor Count	41
Hydrogen Bond Donor Count	19
Isomeric SMILES	C(CCS(=O)(=O)[O-])COC[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)CO)CO)CO)OCCCCS(=O)(=O)[O-])O.[Na+].[Na+]
Monoisotopic Mass	1450.372483
Physical State	Solid
Rotatable Bond Count	19
Topological Polar Surface Area	663 Ų

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Betadex sulfobutyl ether sodium (182410-00-0)

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