methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate

C70H74N6O17 — CID 91283766

About methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate

methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 91283766) has the molecular formula C70H74N6O17 and a molecular weight of 1271.39 g/mol. Its IUPAC name is methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
• PubChem CID: 91283766
• Molecular Formula: C70H74N6O17
• Molecular Weight: 1271.39 g/mol
• Exact Mass: 1270.51
• IUPAC Name: methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
• SMILES: COC(=O)C1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@H](OC)C(N=[N+]=[N-])[C@@H]2OCc2ccccc2)C(OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccc(OC)cc2)[C@@H](OCc2ccccc2)C1N=[N+]=[N-]
• InChI: InChI=1S/C70H74N6O17/c1-79-53-36-34-51(35-37-53)43-84-58-54(44-82-38-46-22-10-4-11-23-46)89-69(57(74-76-72)60(58)85-40-48-26-14-6-15-27-48)92-63-62(87-42-50-30-18-8-19-31-50)65(90-66(77)52-32-20-9-21-33-52)70(93-64(63)67(78)80-2)91-59-55(45-83-39-47-24-12-5-13-25-47)88-68(81-3)56(73-75-71)61(59)86-41-49-28-16-7-17-29-49/h4-37,54-65,68-70H,38-45H2,1-3H3/t54?,55?,56?,57?,58-,59-,60+,61+,62-,63+,64?,65?,68+,69-,70-/m1/s1
• InChIKey: UUVDVRKPPJAEJW-VBABXUFQSA-N
• XLogP: 11.12
• TPSA: 270.11 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.39
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate?

The IUPAC name of methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate (CID 91283766) is methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate?

The canonical SMILES for methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate is COC(=O)C1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@H](OC)C(N=[N+]=[N-])[C@@H]2OCc2ccccc2)C(OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccc(OC)cc2)[C@@H](OCc2ccccc2)C1N=[N+]=[N-].

What is the InChIKey of methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate?

The InChIKey is UUVDVRKPPJAEJW-VBABXUFQSA-N. The full InChI is InChI=1S/C70H74N6O17/c1-79-53-36-34-51(35-37-53)43-84-58-54(44-82-38-46-22-10-4-11-23-46)89-69(57(74-76-72)60(58)85-40-48-26-14-6-15-27-48)92-63-62(87-42-50-30-18-8-19-31-50)65(90-66(77)52-32-20-9-21-33-52)70(93-64(63)67(78)80-2)91-59-55(45-83-39-47-24-12-5-13-25-47)88-68(81-3)56(73-75-71)61(59)86-41-49-28-16-7-17-29-49/h4-37,54-65,68-70H,38-45H2,1-3H3/t54?,55?,56?,57?,58-,59-,60+,61+,62-,63+,64?,65?,68+,69-,70-/m1/s1.

What are the key properties of methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate?

methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 1271.39 g/mol, XLogP of 11.12, 31 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 91283766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).