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

• ChemBase ID: 104585
• Molecular Formular: C40H54O27
• Molecular Mass: 966.84056
• Monoisotopic Mass: 966.28524647
• SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]1([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@]1(O[C@H]2O[C@H](CO[C@H]3O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]3OC(=O)C)OC(=O)C)OC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C40H54O27/c1-16(41)52-12-27-30(56-19(4)44)33(59-22(7)47)35(61-24(9)49)38(64-27)54-13-28-31(57-20(5)45)34(60-23(8)48)36(62-25(10)50)39(65-28)67-40(15-55-18(3)43)37(63-26(11)51)32(58-21(6)46)29(66-40)14-53-17(2)42/h27-39H,12-15H2,1-11H3/t27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37+,38+,39-,40+/m1/s1
• InChIKey: YFYHLVDRBNRNPU-NGOHISGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methyl acetate
• Synonyms: RAFFINOSE UNDECAACETATE

Database IDs

• CAS Number: 6424-12-0
• PubChem SID: 162092023
• PubChem CID: 14016892

CALCULATED PROPERTIES

• H Acceptors: 16
• H Donor: 0
• LogD (pH = 5.5): -1.4472911
• LogD (pH = 7.4): -1.4472911
• Log P: -1.4472911
• Molar Refractivity: 201.8539 cm^3
• Polarizability: 85.16777 Å^3
• Polar Surface Area: 335.45 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02156490

Crystalline