bis(2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol) 2-({[4,5,6-tris(2-carboxybenzoyloxy)-3-{[3,4,5-tris(2-carboxybenzoyloxy)-6-[(2-carboxybenzoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methoxy}carbonyl)benzoic acid bis([4,5,6-tris(acetyloxy)-3-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate)

• ChemBase ID: 111936
• Molecular Formular: C156H174O95
• Molecular Mass: 3568.99376
• Monoisotopic Mass: 3566.87844447
• SMILES: OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O.CC(=O)OCC1OC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C.CC(=O)OCC1OC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C.OC(=O)c1ccccc1C(=O)OCC1OC(OC(=O)c2ccccc2C(=O)O)C(OC(=O)c2ccccc2C(=O)O)C(OC(=O)c2ccccc2C(=O)O)C1OC1OC(COC(=O)c2ccccc2C(=O)O)C(OC(=O)c2ccccc2C(=O)O)C(OC(=O)c2ccccc2C(=O)O)C1OC(=O)c1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C(=O)OC1C(OC2OC(COC(=O)c3ccccc3C(=O)O)C(C(C2OC(=O)c2ccccc2C(=O)O)OC(=O)c2ccccc2C(=O)O)OC(=O)c2ccccc2C(=O)O)C(COC(=O)c2ccccc2C(=O)O)OC(C1OC(=O)c1ccccc1C(=O)O)OC(=O)c1ccccc1C(=O)O.CC(=O)OCC1OC(OC(=O)C)C(C(C1OC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C.CC(=O)OCC1OC(OC(=O)C)C(C(C1OC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C.OCC1OC(O)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O.OCC1OC(O)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C76H54O35.2C28H38O19.2C12H22O11/c77-59(78)35-17-1-9-25-43(35)67(93)101-33-51-53(105-69(95)45-27-11-3-19-37(45)61(81)82)55(106-70(96)46-28-12-4-20-38(46)62(83)84)57(108-72(98)48-30-14-6-22-40(48)64(87)88)75(103-51)110-54-52(34-102-68(94)44-26-10-2-18-36(44)60(79)80)104-76(111-74(100)50-32-16-8-24-42(50)66(91)92)58(109-73(99)49-31-15-7-23-41(49)65(89)90)56(54)107-71(97)47-29-13-5-21-39(47)63(85)86;2*1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33;2*13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h1-32,51-58,75-76H,33-34H2,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92);2*19-28H,9-10H2,1-8H3;2*3-20H,1-2H2
• InChIKey: GFCGVFZOFPSOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol) 2-({[4,5,6-tris(2-carboxybenzoyloxy)-3-{[3,4,5-tris(2-carboxybenzoyloxy)-6-[(2-carboxybenzoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methoxy}carbonyl)benzoic acid bis([4,5,6-tris(acetyloxy)-3-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate)
• IUPAC Traditional name: 2-({[4,5,6-tris(2-carboxybenzoyloxy)-3-{[3,4,5-tris(2-carboxybenzoyloxy)-6-[(2-carboxybenzoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methoxy}carbonyl)benzoic acid bis(lactose) bis([4,5,6-tris(acetyloxy)-3-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate)
• Synonyms: CELLULOSE ACETATE HYDROGEN PHTHALATE

Database IDs

• CAS Number: 9004-38-0
• PubChem SID: 162096669
• PubChem CID: 44135440

CALCULATED PROPERTIES

• Acid pKa: 2.1790867
• H Acceptors: 27
• H Donor: 8
• LogD (pH = 5.5): -6.5773005
• LogD (pH = 7.4): -15.192178
• Log P: 12.519688
• Molar Refractivity: 364.9623 cm^3
• Polarizability: 140.31401 Å^3
• Polar Surface Area: 536.49 Å^2
• Rotatable Bonds: 84
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: FJ5692000