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6-O-Sulfo-β-cyclodextrin sodium

CAT: 0926-OH23758-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-OH23758-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
197587-31-8
Synonyms
Heptakis (6-O-sulfo-β-cyclodextrin) heptasodium; Hs-β-CD
Smiles
C (C1[C@@H]2C (C ([C@H] (O1) O[C@@H]3C (O[C@@H] (C (C3O) O) O[C@@H]4C (O[C@@H] (C (C4O) O) O[C@@H]5C (O[C@@H] (C (C5O) O) O[C@@H]6C (O[C@@H] (C (C6O) O) O[C@@H]7C (O[C@@H] (C (C7O) O) O[C@@H]8C (O[C@@H] (O2) C (C8O) O) COS (=O) (=O) [O-]) COS (=O) (=O) [O-]) COS (=O) (=O) [O-]) COS (=O) (=O) [O-]) COS (=O) (=O) [O-]) COS (=O) (=O) [O-]) O) O) OS (=O) (=O) [O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Molecular Formula
C42H63Na7O56S7
Molecular Weight
1,849.31 g/mol
Controlled
No

Chemical Information

6-O-Sulfo-b-cyclodextrin sodium salt
CAS Number197587-31-8
PubChem CID102601748
IUPAC Nameheptasodium;[(1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,15,25,30,35-hexakis(sulfonatooxymethyl)-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-20-yl]methyl sulfate
Molecular FormulaC42H63Na7O56S7
Molecular Weight1849.3
Topological Polar Surface Area936
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count56
Rotatable Bond Count14
Heavy Atom Count112
Formal Charge0
Complexity2910
SMILES
C(C1[C@@H]2C(C([C@H](O1)O[C@@H]3C(O[C@@H](C(C3O)O)O[C@@H]4C(O[C@@H](C(C4O)O)O[C@@H]5C(O[C@@H](C(C5O)O)O[C@@H]6C(O[C@@H](C(C6O)O)O[C@@H]7C(O[C@@H](C(C7O)O)O[C@@H]8C(O[C@@H](O2)C(C8O)O)COS(=O)(=O)[O-])COS(=O)(=O)[O-])COS(=O)(=O)[O-])COS(=O)(=O)[O-])COS(=O)(=O)[O-])COS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C42H70O56S7.7Na/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,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77);;;;;;;/q;7*+1/p-7/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
TZBDYIAUDQVKGF-ARCFIYGDSA-G
Chemical Structure
2D Structure
2D structure of 6-O-Sulfo-b-cyclodextrin sodium salt
CAS: 197587-31-8
CID: 102601748
Formula: C42H63Na7O56S7
MW: 1849.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1849.3
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count56
Rotatable Bond Count14
Exact Mass1847.9410789
Monoisotopic Mass1847.9410789
Topological Polar Surface Area936 Ų
Heavy Atom Count112
Formal Charge0
Complexity2910
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count21
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count8
Compound Is CanonicalizedYes

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T37812-016-O-Sulfo-β-cyclodextrin (sodium salt)
297214-016-O-Sulfo-b-cyclodextrin sodium salt
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TRC-O237130-25MGOctakis(2,3-di-O-methyl-6-sulfo)-Gamma-cyclodextrin Sodium Salt
BICY1033Octakis (2,3-di-O-methyl-6-sulfo) -gamma-cyclodextrin sodium salt
BICY1031Heptakis (2,3-di-O-acetyl-6-sulfo) -beta-cyclodextrin sodium salt
BICY1029Hexakis (2,3-di-O-methyl-6-sulfo) -alpha-cyclodextrin sodium salt
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