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

• ChemBase ID: 175336
• Molecular Formular: C68H87NO44
• Molecular Mass: 1622.39868
• Monoisotopic Mass: 1621.46009507
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(=O)C)O[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C68H87NO44/c1-26(70)88-21-44-49(93-31(6)75)54(94-32(7)76)60(100-38(13)82)65(106-44)111-51-46(23-90-28(3)72)108-67(62(102-40(15)84)56(51)96-34(9)78)113-53-48(25-92-30(5)74)109-68(63(103-41(16)85)58(53)98-36(11)80)112-52-47(24-91-29(4)73)107-66(61(101-39(14)83)57(52)97-35(10)79)110-50-45(22-89-27(2)71)105-64(59(99-37(12)81)55(50)95-33(8)77)104-43-19-17-42(18-20-43)69(86)87/h17-20,44-68H,21-25H2,1-16H3/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+/m1/s1
• InChIKey: REVPOJIHBJOYNS-MOCYDJOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(4-nitrophenoxy)oxan-3-yl]oxy}oxan-3-yl]oxy}-3-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(4-nitrophenoxy)oxan-3-yl]oxy}oxan-3-yl]oxy}-3-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: 4-Nitrophenyl O-2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-β-D-glucopyranoside 2,3,6-Triacetate; p-Nitrophenyl β-D-Cellopentaoside, Hexadecaacetate

Database IDs

• CAS Number: 129411-66-1
• PubChem SID: 164231246
• PubChem CID: 71307242

CALCULATED PROPERTIES

• H Acceptors: 28
• H Donor: 0
• LogD (pH = 5.5): -0.6837394
• LogD (pH = 7.4): -0.6837394
• Log P: -0.6837394
• Molar Refractivity: 343.5852 cm^3
• Polarizability: 143.57005 Å^3
• Polar Surface Area: 558.92 Å^2
• Rotatable Bonds: 48
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: White Solid