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

• ChemBase ID: 161369
• Molecular Formular: C46H52N2O17
• Molecular Mass: 904.90828
• Monoisotopic Mass: 904.32659821
• 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]1COCc1ccccc1)OCc1ccccc1)NC(=O)C)O[C@H](C)C(=O)OC)N1C(=O)c2c(C1=O)cccc2)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@H](O[C@H]1[C@H](O[C@@H]2O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]2N2C(=O)c3c(C2=O)cccc3)OC(=O)C)OC(=O)C)[C@H](COCc2ccccc2)O[C@@H]([C@H]1NC(=O)C)OCc1ccccc1)C
• InChI: InChI=1S/C46H52N2O17/c1-25(44(55)56-6)60-40-36(47-26(2)49)45(59-22-31-17-11-8-12-18-31)63-34(23-57-21-30-15-9-7-10-16-30)38(40)65-46-37(48-42(53)32-19-13-14-20-33(32)43(48)54)41(62-29(5)52)39(61-28(4)51)35(64-46)24-58-27(3)50/h7-20,25,34-41,45-46H,21-24H2,1-6H3,(H,47,49)/t25-,34-,35-,36-,37-,38-,39-,40-,41-,45+,46+/m1/s1
• InChIKey: QCGGVNRUSHJPPG-SQKSGBELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(2S,3R,4R,5S,6R)-2-(benzyloxy)-6-[(benzyloxy)methyl]-5-{[(2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]oxy}-3-acetamidooxan-4-yl]oxy}propanoate
• IUPAC Traditional name: methyl (2R)-2-{[(2S,3R,4R,5S,6R)-2-(benzyloxy)-6-[(benzyloxy)methyl]-5-{[(2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy}-3-acetamidooxan-4-yl]oxy}propanoate
• Synonyms: N-Acetyl-1,6-bis-O-(phenylmethyl)-4-O-[3,4,6-tri-O-acetyl-2-deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-β-D-glucopyranosyl]-α-muramic Acid Methyl Ester; Benzyl 4-O-(2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)-2-deoxy-3,4,6-Tri-O-acetyl-β-D-glucopyranosl)-N-acetyl-α-D-muramic Acid Methyl Ester

Database IDs

• CAS Number: 112289-92-6
• PubChem SID: 162255504
• PubChem CID: 71313752

CALCULATED PROPERTIES

• Acid pKa: 12.047896
• H Acceptors: 13
• H Donor: 1
• LogD (pH = 5.5): 3.3386095
• LogD (pH = 7.4): 3.338601
• Log P: 3.3386097
• Molar Refractivity: 221.6691 cm^3
• Polarizability: 88.441185 Å^3
• Polar Surface Area: 227.06 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Powder