[(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate

C79H117NO45 — CID 88937272

About [(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate

[(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate (PubChem CID 88937272) has the molecular formula C79H117NO45 and a molecular weight of 1800.77 g/mol. Its IUPAC name is [(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate
• PubChem CID: 88937272
• Molecular Formula: C79H117NO45
• Molecular Weight: 1800.77 g/mol
• Exact Mass: 1799.69
• IUPAC Name: [(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate
• SMILES: COCC1O[C@@H](O[C@H]2C(OC)C(OC)[C@@H](O[C@H]3C(OC)C(OC)[C@H](O[C@@H]4C(COC(C)=O)OC(O)C(OC)[C@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](OC)[C@@H]1O[C@H]1OC(CN2C(=O)c3ccccc3C2=O)[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/C79H117NO45/c1-33(81)105-30-47-54(57(95-12)64(100-17)73(91)113-47)124-77-68(104-21)61(99-16)53(46(117-77)29-94-11)123-76-67(103-20)60(98-15)52(45(116-76)28-93-10)122-75-66(102-19)59(97-14)51(44(115-75)27-92-9)121-74-65(101-18)58(96-13)50(43(114-74)26-80-71(89)41-24-22-23-25-42(41)72(80)90)120-78-70(112-40(8)88)63(110-38(6)86)56(49(119-78)32-107-35(3)83)125-79-69(111-39(7)87)62(109-37(5)85)55(108-36(4)84)48(118-79)31-106-34(2)82/h22-25,43-70,73-79,91H,26-32H2,1-21H3/t43?,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?,70?,73?,74+,75-,76+,77-,78-,79+/m0/s1
• InChIKey: RIQWCTNSHWWGFJ-ANROQLMMSA-N
• XLogP: -1.90
• TPSA: 507.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 45
• Rotatable Bonds: 41
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1800.77
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate (CID 88937272) is [(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate is COCC1O[C@@H](O[C@H]2C(OC)C(OC)[C@@H](O[C@H]3C(OC)C(OC)[C@H](O[C@@H]4C(COC(C)=O)OC(O)C(OC)[C@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](OC)[C@@H]1O[C@H]1OC(CN2C(=O)c3ccccc3C2=O)[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)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate?

The InChIKey is RIQWCTNSHWWGFJ-ANROQLMMSA-N. The full InChI is InChI=1S/C79H117NO45/c1-33(81)105-30-47-54(57(95-12)64(100-17)73(91)113-47)124-77-68(104-21)61(99-16)53(46(117-77)29-94-11)123-76-67(103-20)60(98-15)52(45(116-76)28-93-10)122-75-66(102-19)59(97-14)51(44(115-75)27-92-9)121-74-65(101-18)58(96-13)50(43(114-74)26-80-71(89)41-24-22-23-25-42(41)72(80)90)120-78-70(112-40(8)88)63(110-38(6)86)56(49(119-78)32-107-35(3)83)125-79-69(111-39(7)87)62(109-37(5)85)55(108-36(4)84)48(118-79)31-106-34(2)82/h22-25,43-70,73-79,91H,26-32H2,1-21H3/t43?,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?,70?,73?,74+,75-,76+,77-,78-,79+/m0/s1.

What are the key properties of [(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate?

[(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate has a molecular weight of 1800.77 g/mol, XLogP of -1.90, 41 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(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-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 88937272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).