CAS 199684-61-2 β-Cyclodextrin phosphate sodium salt

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β-Cyclodextrin phosphate sodium salt

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Catalog Number

ACM199684612-1

Product Name

β-Cyclodextrin phosphate sodium salt

Structure

CAS

199684-61-2

Category

Polysaccharide

IUPAC Name

tetradecasodium;[(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-10,15,20,25,30,35-hexakis(phosphonatooxymethyl)-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-5-yl]methyl phosphate

Molecular Weight

2002.6g/mol

Molecular Formula

C42H63Na14O56P7

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(C(C7O)O)OC8C(OC(O2)C(C8O)O)COP(=O)([O-])[O-])COP(=O)([O-])[O-])COP(=O)([O-])[O-])COP(=O)([O-])[O-])COP(=O)([O-])[O-])COP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C42H77O56P7.14Na/c43-15-22(50)36-85-8(1-78-99(57,58)59)29(15)92-37-23(51)16(44)31(10(86-37)3-80-101(63,64)65)94-39-25(53)18(46)33(12(88-39)5-82-103(69,70)71)96-41-27(55)20(48)35(14(90-41)7-84-105(75,76)77)98-42-28(56)21(49)34(13(91-42)6-83-104(72,73)74)97-40-26(54)19(47)32(11(89-40)4-81-102(66,67)68)95-38-24(52)17(45)30(93-36)9(87-38)2-79-100(60,61)62;;;;;;;;;;;;;;/h8-56H,1-7H2,(H2,57,58,59)(H2,60,61,62)(H2,63,64,65)(H2,66,67,68)(H2,69,70,71)(H2,72,73,74)(H2,75,76,77);;;;;;;;;;;;;;/q;14*+1/p-14/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

NDMFLIXECRFTEY-IPRHCQSVSA-A

Complexity

2510

Covalently-Bonded Unit Count

Exact Mass

2001.8813g/mol

Formal Charge

Heavy Atom Count

119

Monoisotopic Mass

2001.8813g/mol