octasodium 2-{[(5R)-2,3-bis(carboxylatomethoxy)-6-[(carboxylatomethoxy)methyl]-5-{[(2S)-3,4,5-tris(carboxylatomethoxy)-6-[(carboxylatomethoxy)methyl]oxan-2-yl]oxy}oxan-4-yl]oxy}acetate

• ChemBase ID: 295478
• Molecular Formular: C28H30Na8O27
• Molecular Mass: 982.43976
• Monoisotopic Mass: 982.01559995
• SMILES: C(C1[C@H](C(C(C(O1)OCC(=O)[O-])OCC(=O)[O-])OCC(=O)[O-])O[C@H]1C(C(C(C(O1)COCC(=O)[O-])OCC(=O)[O-])OCC(=O)[O-])OCC(=O)[O-])OCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)COC1[C@H](O[C@@H]2OC(COCC(=O)[O-])C(C(C2OCC(=O)[O-])OCC(=O)[O-])OCC(=O)[O-])C(COCC(=O)[O-])OC(C1OCC(=O)[O-])OCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C28H38O27.8Na/c29-13(30)3-45-1-11-21(47-5-15(33)34)23(48-6-16(35)36)26(51-9-19(41)42)28(54-11)55-22-12(2-46-4-14(31)32)53-27(52-10-20(43)44)25(50-8-18(39)40)24(22)49-7-17(37)38;;;;;;;;/h11-12,21-28H,1-10H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);;;;;;;;/q;8*+1/p-8/t11?,12?,21?,22-,23?,24?,25?,26?,27?,28+;;;;;;;;/m1......../s1
• InChIKey: BDXUMNXZEJFGGH-UXTABFLASA-F

NAMES AND DATABASE IDS

Names

• IUPAC name: octasodium 2-{[(5R)-2,3-bis(carboxylatomethoxy)-6-[(carboxylatomethoxy)methyl]-5-{[(2S)-3,4,5-tris(carboxylatomethoxy)-6-[(carboxylatomethoxy)methyl]oxan-2-yl]oxy}oxan-4-yl]oxy}acetate
• IUPAC Traditional name: octasodium 2-{[(5R)-2,3-bis(carboxylatomethoxy)-6-[(carboxylatomethoxy)methyl]-5-{[(2S)-3,4,5-tris(carboxylatomethoxy)-6-[(carboxylatomethoxy)methyl]oxan-2-yl]oxy}oxan-4-yl]oxy}acetate
• Synonyms: Carboxymethylcellulose sodium salt; 羧甲基纤维素钠

Database IDs

• CAS Number: 9004-32-4
• MDL Number: MFCD00081472
• Merck Index: 141829
• PubChem SID: 180681009
• PubChem CID: 73995047

CALCULATED PROPERTIES

• Acid pKa: 2.277794
• H Acceptors: 27
• H Donor: 0
• LogD (pH = 5.5): -21.61729
• LogD (pH = 7.4): -31.16028
• Log P: -3.7344964
• Molar Refractivity: 241.7199 cm^3
• Polarizability: 63.33184 Å^3
• Polar Surface Area: 422.57 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• TSCA Listed: 是
• GHS Hazard statements: H333
• GHS Precautionary statements: P304+P312