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

C77H115N3O44 — CID 89316201

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

[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(2S,6R)-6-[(2S,3R,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-6-hydroxy-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,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate (PubChem CID 89316201) has the molecular formula C77H115N3O44 and a molecular weight of 1786.74 g/mol. Its IUPAC name is [(3R,4S,6S)-6-[(3R,4S,6S)-6-[(2S,6R)-6-[(2S,3R,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-6-hydroxy-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,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6S)-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,4S,6S)-6-[(3R,4S,6S)-6-[(2S,6R)-6-[(2S,3R,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-6-hydroxy-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,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
• PubChem CID: 89316201
• Molecular Formula: C77H115N3O44
• Molecular Weight: 1786.74 g/mol
• Exact Mass: 1785.69
• IUPAC Name: [(3R,4S,6S)-6-[(3R,4S,6S)-6-[(2S,6R)-6-[(2S,3R,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-6-hydroxy-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,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
• SMILES: COCC1O[C@@H](OC2C(OC)C(OC)[C@@H](O[C@H]3C(OC)C(OC)[C@H](O[C@@H]4C(COC(C)=O)OC(O)C(N=[N+]=[N-])[C@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](OC)[C@@H]1O[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](O[C@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@H](OC)C1OC
• InChI: InChI=1S/C77H115N3O44/c1-33(81)103-29-45-50(57(94-12)49(79-80-78)71(90)112-45)119-72-64(99-17)58(95-13)51(42(113-72)26-91-9)120-73-65(100-18)59(96-14)52(43(114-73)27-92-10)121-74-66(101-19)60(97-15)53(44(115-74)28-93-11)122-75-67(102-20)61(98-16)54(48(116-75)32-106-70(89)41-24-22-21-23-25-41)123-76-69(111-40(8)88)63(109-38(6)86)56(47(118-76)31-105-35(3)83)124-77-68(110-39(7)87)62(108-37(5)85)55(107-36(4)84)46(117-77)30-104-34(2)82/h21-25,42-69,71-77,90H,26-32H2,1-20H3/t42-,43-,44?,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?,71?,72-,73+,74-,75-,76-,77+/m0/s1
• InChIKey: KXWQFLAWDBSOHS-XNLMBQHKSA-N
• XLogP: -0.68
• TPSA: 536.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 45
• Rotatable Bonds: 42
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1786.74
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	45

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,4S,6S)-6-[(3R,4S,6S)-6-[(2S,6R)-6-[(2S,3R,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-6-hydroxy-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,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6S)-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,4S,6S)-6-[(3R,4S,6S)-6-[(2S,6R)-6-[(2S,3R,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-6-hydroxy-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,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate (CID 89316201) is [(3R,4S,6S)-6-[(3R,4S,6S)-6-[(2S,6R)-6-[(2S,3R,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-6-hydroxy-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,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6S)-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,4S,6S)-6-[(3R,4S,6S)-6-[(2S,6R)-6-[(2S,3R,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-6-hydroxy-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,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6S)-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,4S,6S)-6-[(3R,4S,6S)-6-[(2S,6R)-6-[(2S,3R,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-6-hydroxy-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,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate is COCC1O[C@@H](OC2C(OC)C(OC)[C@@H](O[C@H]3C(OC)C(OC)[C@H](O[C@@H]4C(COC(C)=O)OC(O)C(N=[N+]=[N-])[C@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](OC)[C@@H]1O[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](O[C@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@H](OC)C1OC.

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

The InChIKey is KXWQFLAWDBSOHS-XNLMBQHKSA-N. The full InChI is InChI=1S/C77H115N3O44/c1-33(81)103-29-45-50(57(94-12)49(79-80-78)71(90)112-45)119-72-64(99-17)58(95-13)51(42(113-72)26-91-9)120-73-65(100-18)59(96-14)52(43(114-73)27-92-10)121-74-66(101-19)60(97-15)53(44(115-74)28-93-11)122-75-67(102-20)61(98-16)54(48(116-75)32-106-70(89)41-24-22-21-23-25-41)123-76-69(111-40(8)88)63(109-38(6)86)56(47(118-76)31-105-35(3)83)124-77-68(110-39(7)87)62(108-37(5)85)55(107-36(4)84)46(117-77)30-104-34(2)82/h21-25,42-69,71-77,90H,26-32H2,1-20H3/t42-,43-,44?,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?,71?,72-,73+,74-,75-,76-,77+/m0/s1.

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

[(3R,4S,6S)-6-[(3R,4S,6S)-6-[(2S,6R)-6-[(2S,3R,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-6-hydroxy-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,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6S)-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 1786.74 g/mol, XLogP of -0.68, 42 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-6-[(3R,4S,6S)-6-[(2S,6R)-6-[(2S,3R,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-6-hydroxy-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,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6S)-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 89316201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).