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β-Cyclodextrin phosphate sodium

CAT: 0013-GTR19247638-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19247638-01Size:100 mg
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Description
β-Cyclodextrin phosphate sodium is a reagent used in biochemical reactions.
CAS Number
199684-61-2
Molecular Formula
C42H7O35.xH3O4P.xNa
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

beta-CYCLODEXTRIN PHOSPHATE SODIUM SALT
CAS Number199684-61-2
PubChem CID102602492
IUPAC Nametetradecasodium;[(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 FormulaC42H63Na14O56P7
Molecular Weight2002.6
Topological Polar Surface Area919
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count56
Rotatable Bond Count14
Heavy Atom Count119
Formal Charge0
Complexity2510
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)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
InChIKey
NDMFLIXECRFTEY-IPRHCQSVSA-A
Chemical Structure
2D Structure
2D structure of beta-CYCLODEXTRIN PHOSPHATE SODIUM SALT
CAS: 199684-61-2
CID: 102602492
Formula: C42H63Na14O56P7
MW: 2002.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2002.6
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count56
Rotatable Bond Count14
Exact Mass2001.8812996
Monoisotopic Mass2001.8812996
Topological Polar Surface Area919 Ų
Heavy Atom Count119
Formal Charge0
Complexity2510
Isotope Atom Count0
Defined Atom Stereocenter Count35
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count15
Compound Is CanonicalizedYes

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