7-[(2-{[(benzyloxy)carbonyl]amino}acetyl)oxy]-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase ID: 182295
• Molecular Formular: C34H36N2O12
• Molecular Mass: 664.65584
• Monoisotopic Mass: 664.2268246
• SMILES: C1(C(C(OC2C1OC(OC2)c1ccccc1)OC)OC(=O)CNC(=O)OCc1ccccc1)OC(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: COC1OC2COC(OC2C(C1OC(=O)CNC(=O)OCc1ccccc1)OC(=O)CNC(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H36N2O12/c1-41-32-30(47-27(38)18-36-34(40)44-20-23-13-7-3-8-14-23)29(28-25(45-32)21-42-31(48-28)24-15-9-4-10-16-24)46-26(37)17-35-33(39)43-19-22-11-5-2-6-12-22/h2-16,25,28-32H,17-21H2,1H3,(H,35,39)(H,36,40)
• InChIKey: AVUMCTHORAUSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-{[(benzyloxy)carbonyl]amino}acetyl)oxy]-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC Traditional name: 7-[(2-{[(benzyloxy)carbonyl]amino}acetyl)oxy]-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl 2-{[(benzyloxy)carbonyl]amino}acetate

Database IDs

• PubChem SID: 164238205
• PubChem CID: 3779526

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 4.2348795
• LogD (pH = 7.4): 4.2348776
• Log P: 4.2348795
• Molar Refractivity: 163.9406 cm^3
• Polarizability: 65.765495 Å^3
• Polar Surface Area: 166.18 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false
• Acid pKa: 12.735247

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds