methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate

C46H58N6O12 — CID 160508592

About methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate

methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate (PubChem CID 160508592) has the molecular formula C46H58N6O12 and a molecular weight of 887.00 g/mol. Its IUPAC name is methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
• PubChem CID: 160508592
• Molecular Formula: C46H58N6O12
• Molecular Weight: 887.00 g/mol
• Exact Mass: 886.41
• IUPAC Name: methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
• SMILES: COC(=O)C1O[C@@H](O[C@@H]2C(COCc3ccc(OC)cc3)OC(C)C(N=[N+]=[N-])[C@H]2C)C(OCc2ccccc2)[C@@H](C)[C@@H]1O[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](C)[C@H](C)C1N=[N+]=[N-]
• InChI: InChI=1S/C46H58N6O12/c1-26-27(2)38(50-52-48)45(61-35(26)25-59-43(53)33-16-12-9-13-17-33)63-40-29(4)41(58-23-31-14-10-8-11-15-31)46(64-42(40)44(54)56-7)62-39-28(3)37(49-51-47)30(5)60-36(39)24-57-22-32-18-20-34(55-6)21-19-32/h8-21,26-30,35-42,45-46H,22-25H2,1-7H3/t26-,27-,28+,29-,30?,35?,36?,37?,38?,39-,40-,41?,42?,45-,46+/m0/s1
• InChIKey: NWSYWYAOJYRKKI-LSDDFWAVSA-N
• XLogP: 7.74
• TPSA: 223.96 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.00
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate?

The IUPAC name of methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate (CID 160508592) is methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate?

The canonical SMILES for methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate is COC(=O)C1O[C@@H](O[C@@H]2C(COCc3ccc(OC)cc3)OC(C)C(N=[N+]=[N-])[C@H]2C)C(OCc2ccccc2)[C@@H](C)[C@@H]1O[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](C)[C@H](C)C1N=[N+]=[N-].

What is the InChIKey of methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate?

The InChIKey is NWSYWYAOJYRKKI-LSDDFWAVSA-N. The full InChI is InChI=1S/C46H58N6O12/c1-26-27(2)38(50-52-48)45(61-35(26)25-59-43(53)33-16-12-9-13-17-33)63-40-29(4)41(58-23-31-14-10-8-11-15-31)46(64-42(40)44(54)56-7)62-39-28(3)37(49-51-47)30(5)60-36(39)24-57-22-32-18-20-34(55-6)21-19-32/h8-21,26-30,35-42,45-46H,22-25H2,1-7H3/t26-,27-,28+,29-,30?,35?,36?,37?,38?,39-,40-,41?,42?,45-,46+/m0/s1.

What are the key properties of methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate?

methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate has a molecular weight of 887.00 g/mol, XLogP of 7.74, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 160508592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).