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Chemistry

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Also known as: Sulfobutyl ether beta-cyclodextrin, Sodiumsulphobutylether-beta-cyclodextrin, A880893, Beta-cyclodextrin sulfobutyl ether, sodium salts;sodium sulphobutylether-beta-cyclodextrin, Sbe-afae'a centa' nota inverted exclamation markafasa'a, Afae'adaggeratrade markafa centa centasa nota em leadera inverted exclamation mark-cd

Molecular Formula

C₅₀H₈₄Na₂O₄₁S₂

Molecular Weight

1451.3 g/mol

InChI Key

RGQYVQYXCZODQW-UHFFFAOYSA-L

1 2D Structure

Sulfobutylether-β-Cydodextrin (SBECD)

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;4-[[36,37,38,39,40,41,42,43,44,45,46,48,49-tridecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-47-(4-sulfonatobutoxy)-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-10-yl]methoxy]butane-1-sulfonate

2.1.2 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

2.1.3 InChI Key

RGQYVQYXCZODQW-UHFFFAOYSA-L

2.1.4 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+]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Betadex Sulfobutyl Ether Sodium

2. Captisol

3. Sbe-beta-cd

4. Sbe4-beta-cd

5. Sbe4-beta-cyclodextrin

6. Sulfobutyl Ether Beta-cyclodextrin

7. Sulfobutylether-beta-cyclodextrin

8. Sulfobutylether-betacd

9. Sulfurbutylether-beta-cyclodextrin

10. Sulphobutylether-betacd

2.2.2 Depositor-Supplied Synonyms

1. Sulfobutyl Ether Beta-cyclodextrin

2. Sodiumsulphobutylether-beta-cyclodextrin

3. A880893

4. Beta-cyclodextrin Sulfobutyl Ether, Sodium Salts;sodium Sulphobutylether-beta-cyclodextrin

5. Sbe-afae'a Centa' Nota Inverted Exclamation Markafasa'a

6. Afae'adaggeratrade Markafa Centa Centasa Nota Em Leadera Inverted Exclamation Mark-cd

2.3 Create Date

2012-11-27

3 Chemical and Physical Properties

Molecular Formula	C₅₀H₈₄Na₂O₄₁S₂
Molecular Weight	1451.3 g/mol
Hydrogen Bond Donor Count	19
Hydrogen Bond Acceptor Count	41
Rotatable Bond Count	17
Exact Mass	1450.3724830 g/mol
Monoisotopic Mass	1450.3724830 g/mol
Topological Polar Surface Area	663 Å²
Heavy Atom Count	95
Formal Charge	0
Complexity	2460
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	35
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Excipients

Usually inert substances added to a prescription in order to provide suitable consistency to the dosage form. These include binders, matrix, base or diluent in pills, tablets, creams, salves, etc. (See all compounds classified as Excipients.)

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