methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate

C54H64N4O17 — CID 134998362

About methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate

methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 134998362) has the molecular formula C54H64N4O17 and a molecular weight of 1041.12 g/mol. Its IUPAC name is methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
• PubChem CID: 134998362
• Molecular Formula: C54H64N4O17
• Molecular Weight: 1041.12 g/mol
• Exact Mass: 1040.43
• IUPAC Name: methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
• SMILES: COC(=O)C1OC(OC2C(COC(=O)CCOC(C)=O)OC(OCCCCCN(Cc3ccccc3)C(=O)OCc3ccccc3)C(N=[N+]=[N-])C2OCc2ccccc2)C(OC(C)=O)C(OCc2ccccc2)C1O
• InChI: InChI=1S/C54H64N4O17/c1-36(59)66-30-27-43(61)68-35-42-46(74-53-50(72-37(2)60)48(45(62)49(75-53)51(63)65-3)70-33-40-23-13-6-14-24-40)47(69-32-39-21-11-5-12-22-39)44(56-57-55)52(73-42)67-29-18-8-17-28-58(31-38-19-9-4-10-20-38)54(64)71-34-41-25-15-7-16-26-41/h4-7,9-16,19-26,42,44-50,52-53,62H,8,17-18,27-35H2,1-3H3
• InChIKey: JCPKPOBJMCTTBJ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 259.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.12
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?

The IUPAC name of methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate (CID 134998362) is methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate.

What is the SMILES notation for methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?

The canonical SMILES for methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate is COC(=O)C1OC(OC2C(COC(=O)CCOC(C)=O)OC(OCCCCCN(Cc3ccccc3)C(=O)OCc3ccccc3)C(N=[N+]=[N-])C2OCc2ccccc2)C(OC(C)=O)C(OCc2ccccc2)C1O.

What is the InChIKey of methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?

The InChIKey is JCPKPOBJMCTTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N4O17/c1-36(59)66-30-27-43(61)68-35-42-46(74-53-50(72-37(2)60)48(45(62)49(75-53)51(63)65-3)70-33-40-23-13-6-14-24-40)47(69-32-39-21-11-5-12-22-39)44(56-57-55)52(73-42)67-29-18-8-17-28-58(31-38-19-9-4-10-20-38)54(64)71-34-41-25-15-7-16-26-41/h4-7,9-16,19-26,42,44-50,52-53,62H,8,17-18,27-35H2,1-3H3.

What are the key properties of methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?

methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 1041.12 g/mol, XLogP of 6.66, 27 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 134998362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).