[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate

C79H117N3O45 — CID 89003220

About [(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate

[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate (PubChem CID 89003220) has the molecular formula C79H117N3O45 and a molecular weight of 1828.78 g/mol. Its IUPAC name is [(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
• PubChem CID: 89003220
• Molecular Formula: C79H117N3O45
• Molecular Weight: 1828.78 g/mol
• Exact Mass: 1827.70
• IUPAC Name: [(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
• SMILES: COCC1O[C@@H](O[C@@H]2C(COC(C)=O)OC(OC(C)=O)[C@@H](N=[N+]=[N-])C2OC)C(OC)C(OC)[C@@H]1O[C@H]1OC(COC)[C@@H](O[C@@H]2OC(COC)[C@@H](O[C@@H]3OC(COC(=O)c4ccccc4)[C@@H](O[C@@H]4OC(COC(C)=O)[C@@H](O[C@H]5OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC)[C@@H]3OC)C(OC)[C@@H]2OC)C(OC)C1OC
• InChI: InChI=1S/C79H117N3O45/c1-34(83)105-30-47-52(59(96-13)51(81-82-80)73(115-47)114-42(9)91)122-74-66(101-18)60(97-14)53(44(116-74)27-93-10)123-75-67(102-19)61(98-15)54(45(117-75)28-94-11)124-76-68(103-20)62(99-16)55(46(118-76)29-95-12)125-77-69(104-21)63(100-17)56(50(119-77)33-108-72(92)43-25-23-22-24-26-43)126-78-71(113-41(8)90)65(111-39(6)88)58(49(121-78)32-107-36(3)85)127-79-70(112-40(7)89)64(110-38(5)87)57(109-37(4)86)48(120-79)31-106-35(2)84/h22-26,44-71,73-79H,27-33H2,1-21H3/t44?,45?,46?,47?,48?,49?,50?,51-,52+,53+,54+,55+,56+,57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,68-,69-,70?,71?,73?,74-,75+,76-,77-,78-,79+/m0/s1
• InChIKey: NRKKTGXLFJMILW-MZVONESQSA-N
• XLogP: -0.11
• TPSA: 542.51 Ų
• H-Bond Acceptors: 46
• Rotatable Bonds: 43
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1828.78
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 [(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate (CID 89003220) is [(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate is COCC1O[C@@H](O[C@@H]2C(COC(C)=O)OC(OC(C)=O)[C@@H](N=[N+]=[N-])C2OC)C(OC)C(OC)[C@@H]1O[C@H]1OC(COC)[C@@H](O[C@@H]2OC(COC)[C@@H](O[C@@H]3OC(COC(=O)c4ccccc4)[C@@H](O[C@@H]4OC(COC(C)=O)[C@@H](O[C@H]5OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC)[C@@H]3OC)C(OC)[C@@H]2OC)C(OC)C1OC.

What is the InChIKey of [(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate?

The InChIKey is NRKKTGXLFJMILW-MZVONESQSA-N. The full InChI is InChI=1S/C79H117N3O45/c1-34(83)105-30-47-52(59(96-13)51(81-82-80)73(115-47)114-42(9)91)122-74-66(101-18)60(97-14)53(44(116-74)27-93-10)123-75-67(102-19)61(98-15)54(45(117-75)28-94-11)124-76-68(103-20)62(99-16)55(46(118-76)29-95-12)125-77-69(104-21)63(100-17)56(50(119-77)33-108-72(92)43-25-23-22-24-26-43)126-78-71(113-41(8)90)65(111-39(6)88)58(49(121-78)32-107-36(3)85)127-79-70(112-40(7)89)64(110-38(5)87)57(109-37(4)86)48(120-79)31-106-35(2)84/h22-26,44-71,73-79H,27-33H2,1-21H3/t44?,45?,46?,47?,48?,49?,50?,51-,52+,53+,54+,55+,56+,57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,68-,69-,70?,71?,73?,74-,75+,76-,77-,78-,79+/m0/s1.

What are the key properties of [(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate?

[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate has a molecular weight of 1828.78 g/mol, XLogP of -0.11, 43 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 89003220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).