[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R,5R)-4,6-bis(acetyloxy)-2-[(acetyloxy)methyl]-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-3-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 176698
• Molecular Formular: C34H39NO19
• Molecular Mass: 765.66876
• Monoisotopic Mass: 765.21162803
• 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(O[C@H]1COC(=O)C)OC(=O)C)N1C(=O)c2c(C1=O)cccc2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(OC(=O)C)[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)OC(=O)C)OC(=O)C)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C34H39NO19/c1-14(36)45-12-23-26(54-34-30(50-19(6)41)29(49-18(5)40)27(47-16(3)38)24(53-34)13-46-15(2)37)28(48-17(4)39)25(33(52-23)51-20(7)42)35-31(43)21-10-8-9-11-22(21)32(35)44/h8-11,23-30,33-34H,12-13H2,1-7H3/t23-,24-,25-,26-,27+,28-,29+,30-,33?,34+/m1/s1
• InChIKey: AOLPEHDFTRGREH-AIDILWASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R,5R)-4,6-bis(acetyloxy)-2-[(acetyloxy)methyl]-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R,5R)-4,6-bis(acetyloxy)-2-[(acetyloxy)methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: 1,3,6-Tri-O-acetyl-4-(2,3,4,6-tetra-O-acetyl-b-D-galactopyranosyl)-2-deoxy-2-phthalimido-α-D-galactopyranose; 2-Phthalimidolactosamine, Heptaacetate (Mixture of Isomers)

Database IDs

• CAS Number: 129647-37-6
• PubChem SID: 164232608
• PubChem CID: 71751658

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): -0.17982082
• LogD (pH = 7.4): -0.17982082
• Log P: -0.17982082
• Molar Refractivity: 168.3474 cm^3
• Polarizability: 68.669 Å^3
• Polar Surface Area: 249.17 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Crystalline Solid