hexasodium [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-10,15,20,25,30-pentakis[(hydrogen phosphonatooxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl hydrogen phosphate

• ChemBase ID: 156201
• Molecular Formular: C36H60Na6O48P6
• Molecular Mass: 1584.613986
• Monoisotopic Mass: 1584.00658915
• SMILES: C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1O)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+]
• Canonical SMILES: O[C@H]1[C@@H]2O[C@H]3O[C@H](COP(=O)(O)[O-])[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](COP(=O)(O)[O-])[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]([C@@H]1O)O[C@@H]2COP(=O)(O)[O-])[C@H](O)[C@H]5O)COP(=O)(O)[O-])[C@H](O)[C@H]4O)COP(=O)(O)[O-])[C@@H]([C@H]3O)O)COP(=O)(O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C36H66O48P6.6Na/c37-13-19(43)31-73-7(1-67-85(49,50)51)25(13)79-32-20(44)14(38)27(9(74-32)3-69-87(55,56)57)81-34-22(46)16(40)29(11(76-34)5-71-89(61,62)63)83-36-24(48)18(42)30(12(78-36)6-72-90(64,65)66)84-35-23(47)17(41)28(10(77-35)4-70-88(58,59)60)82-33-21(45)15(39)26(80-31)8(75-33)2-68-86(52,53)54;;;;;;/h7-48H,1-6H2,(H2,49,50,51)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)(H2,61,62,63)(H2,64,65,66);;;;;;/q;6*+1/p-6/t7-,8-,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-;;;;;;/m1....../s1
• InChIKey: UVXCHNWIGVNOSW-WWKXUIADSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: hexasodium [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-10,15,20,25,30-pentakis[(hydrogen phosphonatooxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6]dotetracontan-5-yl]methyl hydrogen phosphate
• IUPAC Traditional name: hexasodium [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-10,15,20,25,30-pentakis[(hydrogen phosphonatooxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6]dotetracontan-5-yl]methyl hydrogen phosphate
• Synonyms: α-Cyclodextrin phosphate sodium salt; α-环糊精磷酸盐 钠盐

Database IDs

• CAS Number: 199684-60-1
• MDL Number: MFCD03095428
• PubChem SID: 162250339
• PubChem CID: 71312276

CALCULATED PROPERTIES

• Acid pKa: 0.6197944
• H Acceptors: 42
• H Donor: 18
• LogD (pH = 5.5): -21.134882
• LogD (pH = 7.4): -25.498531
• Log P: -11.36641
• Molar Refractivity: 252.987 cm^3
• Polarizability: 109.94782 Å^3
• Polar Surface Area: 771.06 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +77±5°, c = 1% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (TLC)
• Grade: purum