(2S,4aR,7R,8R,8aS)-6-(benzyloxy)-2-phenyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol

• ChemBase ID: 161603
• Molecular Formular: C54H56O11
• Molecular Mass: 881.01584
• Monoisotopic Mass: 880.38226261
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1COCc1ccccc1)O[C@@H]1[C@@H](C(O[C@@H]2CO[C@@H](O[C@H]12)c1ccccc1)OCc1ccccc1)O)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O[C@@H]1C(OCc2ccccc2)O[C@H]2[C@@H]([C@@H]1O[C@H]1O[C@@H](COCc3ccccc3)[C@@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)O[C@H](OC2)c1ccccc1
• InChI: InChI=1S/C54H56O11/c55-46-49(48-45(37-61-52(64-48)43-29-17-6-18-30-43)62-53(46)60-35-42-27-15-5-16-28-42)65-54-51(59-34-41-25-13-4-14-26-41)50(58-33-40-23-11-3-12-24-40)47(57-32-39-21-9-2-10-22-39)44(63-54)36-56-31-38-19-7-1-8-20-38/h1-30,44-55H,31-37H2/t44-,45-,46-,47+,48+,49-,50+,51-,52+,53?,54-/m1/s1
• InChIKey: DGFJBXRPHOAYEU-QGXHTYGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aR,7R,8R,8aS)-6-(benzyloxy)-2-phenyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol
• IUPAC Traditional name: (2S,4aR,7R,8R,8aS)-6-(benzyloxy)-2-phenyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol
• Synonyms: Benzyl 4,6-O-Benzylidene-3-O-(2,3,4,6-tetra-O-benzyl-α-D-Galactopyranosyl)-D-galactopyranoside

Database IDs

• PubChem SID: 162255738
• PubChem CID: 71313840

CALCULATED PROPERTIES

• Acid pKa: 12.357237
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 10.299703
• LogD (pH = 7.4): 10.299698
• Log P: 10.299703
• Molar Refractivity: 242.0393 cm^3
• Polarizability: 96.77731 Å^3
• Polar Surface Area: 112.53 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid