methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate

C85H115N9O29 — CID 88864284

About methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate

methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate (PubChem CID 88864284) has the molecular formula C85H115N9O29 and a molecular weight of 1726.89 g/mol. Its IUPAC name is methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate
• PubChem CID: 88864284
• Molecular Formula: C85H115N9O29
• Molecular Weight: 1726.89 g/mol
• Exact Mass: 1725.78
• IUPAC Name: methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate
• SMILES: CCCCOC1C(OCCCC)[C@H](O[C@H]2OC(COC(=O)c3ccccc3)[C@@H](OCCCC)C(OCCCC)C2N=[N+]=[N-])C(C(=O)OC)O[C@H]1O[C@@H]1C(CO)O[C@@H](O[C@H]2C(C(=O)OC)O[C@@H](O[C@@H]3C(COC(=O)c4ccccc4)O[C@H](OC)C(N=[N+]=[N-])C3OCCCC)C(OC(=O)c3ccccc3)C2OCCCC)C(N=[N+]=[N-])C1OC(=O)c1ccccc1
• InChI: InChI=1S/C85H115N9O29/c1-10-16-42-105-61-56(49-111-75(96)51-34-26-22-27-35-51)115-82(59(90-93-87)64(61)106-43-17-11-2)120-69-67(108-45-19-13-4)73(110-47-21-15-6)84(122-71(69)79(100)102-7)118-62-55(48-95)113-83(60(91-94-88)66(62)116-77(98)53-38-30-24-31-39-53)121-70-68(109-46-20-14-5)74(117-78(99)54-40-32-25-33-41-54)85(123-72(70)80(101)103-8)119-63-57(50-112-76(97)52-36-28-23-29-37-52)114-81(104-9)58(89-92-86)65(63)107-44-18-12-3/h22-41,55-74,81-85,95H,10-21,42-50H2,1-9H3/t55?,56?,57?,58?,59?,60?,61-,62-,63-,64?,65?,66?,67?,68?,69+,70-,71?,72?,73?,74?,81+,82-,83+,84-,85-/m1/s1
• InChIKey: VKUIRUBUNPKSMQ-RYOUJURDSA-N
• XLogP: 11.45
• TPSA: 471.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 49
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1726.89
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

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 (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate?

The IUPAC name of methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate (CID 88864284) is methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate?

The canonical SMILES for methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate is CCCCOC1C(OCCCC)[C@H](O[C@H]2OC(COC(=O)c3ccccc3)[C@@H](OCCCC)C(OCCCC)C2N=[N+]=[N-])C(C(=O)OC)O[C@H]1O[C@@H]1C(CO)O[C@@H](O[C@H]2C(C(=O)OC)O[C@@H](O[C@@H]3C(COC(=O)c4ccccc4)O[C@H](OC)C(N=[N+]=[N-])C3OCCCC)C(OC(=O)c3ccccc3)C2OCCCC)C(N=[N+]=[N-])C1OC(=O)c1ccccc1.

What is the InChIKey of methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate?

The InChIKey is VKUIRUBUNPKSMQ-RYOUJURDSA-N. The full InChI is InChI=1S/C85H115N9O29/c1-10-16-42-105-61-56(49-111-75(96)51-34-26-22-27-35-51)115-82(59(90-93-87)64(61)106-43-17-11-2)120-69-67(108-45-19-13-4)73(110-47-21-15-6)84(122-71(69)79(100)102-7)118-62-55(48-95)113-83(60(91-94-88)66(62)116-77(98)53-38-30-24-31-39-53)121-70-68(109-46-20-14-5)74(117-78(99)54-40-32-25-33-41-54)85(123-72(70)80(101)103-8)119-63-57(50-112-76(97)52-36-28-23-29-37-52)114-81(104-9)58(89-92-86)65(63)107-44-18-12-3/h22-41,55-74,81-85,95H,10-21,42-50H2,1-9H3/t55?,56?,57?,58?,59?,60?,61-,62-,63-,64?,65?,66?,67?,68?,69+,70-,71?,72?,73?,74?,81+,82-,83+,84-,85-/m1/s1.

What are the key properties of methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate?

methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate has a molecular weight of 1726.89 g/mol, XLogP of 11.45, 49 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate is sourced from PubChem (CID 88864284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).