Betadex sulfobutyl ether sodiumProduct ingredient for Betadex
- Name
- Betadex sulfobutyl ether sodium
- Drug Entry
- Betadex
- Accession Number
- DBSALT003309
- Structure
Structure for Betadex sulfobutyl ether sodium (DBSALT003309)
- Synonyms
- .BETA.-CYCLODEXTRIN HEPTASULFOBUTYL ETHER SODIUM / .BETA.-CYCLODEXTRIN SULFONBUTYL ETHER, SODIUM SALT / Captisol / SULFOBUTYLETHER .BETA.-CYCLODEXTRIN / SULFOBUTYLETHER .BETA.-CYCLODEXTRIN [II] / Sulfobutylether beta-cyclodextrin
- UNII
- 2PP9364507
- CAS Number
- 182410-00-0
- Weight
- Average: 2083.87
Monoisotopic: 2082.37792119 - Chemical Formula
- C66H112Na6O53S6
- InChI Key
- VNDHXHMRJVTMTK-UHFFFAOYSA-H
- InChI
- InChI=1S/C66H118O53S6.6Na/c67-25-32-53-39(68)46(75)60(106-32)114-54-33(26-100-13-1-7-19-120(82,83)84)108-62(48(77)41(54)70)116-56-35(28-102-15-3-9-21-122(88,89)90)110-64(50(79)43(56)72)118-58-37(30-104-17-5-11-23-124(94,95)96)112-66(52(81)45(58)74)119-59-38(31-105-18-6-12-24-125(97,98)99)111-65(51(80)44(59)73)117-57-36(29-103-16-4-10-22-123(91,92)93)109-63(49(78)42(57)71)115-55-34(107-61(113-53)47(76)40(55)69)27-101-14-2-8-20-121(85,86)87;;;;;;/h32-81H,1-31H2,(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99);;;;;;/q;6*+1/p-6
- IUPAC Name
- hexasodium 4-{[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-35-(hydroxymethyl)-10,15,20,25,30-pentakis[(4-sulfonatobutoxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontan-5-yl]methoxy}butane-1-sulfonate
- SMILES
- [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[H]C12OC(CO)C([H])(OC3([H])OC(COCCCCS([O-])(=O)=O)C([H])(OC4([H])OC(COCCCCS([O-])(=O)=O)C([H])(OC5([H])OC(COCCCCS([O-])(=O)=O)C([H])(OC6([H])OC(COCCCCS([O-])(=O)=O)C([H])(OC7([H])OC(COCCCCS([O-])(=O)=O)C([H])(OC8([H])OC(COCCCCS([O-])(=O)=O)C([H])(O1)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O
- External Links
- Not Available
- Predicted Properties
Property Value Source logP -11 Chemaxon pKa (Strongest Acidic) -1.9 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 53 Chemaxon Hydrogen Donor Count 15 Chemaxon Polar Surface Area 831.25 Å2 Chemaxon Rotatable Bond Count 43 Chemaxon Refractivity 393.85 m3·mol-1 Chemaxon Polarizability 181.05 Å3 Chemaxon Number of Rings 8 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon