[(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C55H75Cl3N2O34 — CID 10796572

IUPAC[(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OCCCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C55H75Cl3N2O34/c1-21(61)60-38-43(82-27(7)67)40(80-25(5)65)37(89-50(38)75-16-14-15-74-39-34(17-76-22(2)62)91-53(94-54(59)55(56,57)58)48(87-32(12)72)44(39)83-28(8)68)20-79-51-47(86-31(11)71)46(85-30(10)70)42(36(90-51)19-78-24(4)64)93-52-49(88-33(13)73)45(84-29(9)69)41(81-26(6)66)35(92-52)18-77-23(3)63/h34-53,59H,14-20H2,1-13H3,(H,60,61)/b59-54+/t34-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,52+,53-/m1/s1
InChIKeyBVYXHWVCSUZQCQ-HNEYZEDYSA-N
MW1414.54 g/mol
LogP0.02
Rot. Bonds28

About [(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 10796572) has the molecular formula C55H75Cl3N2O34 and a molecular weight of 1414.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID10796572
Molecular FormulaC55H75Cl3N2O34
Molecular Weight1414.54 g/mol
Exact Mass1412.33
IUPAC Name[(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OCCCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C55H75Cl3N2O34/c1-21(61)60-38-43(82-27(7)67)40(80-25(5)65)37(89-50(38)75-16-14-15-74-39-34(17-76-22(2)62)91-53(94-54(59)55(56,57)58)48(87-32(12)72)44(39)83-28(8)68)20-79-51-47(86-31(11)71)46(85-30(10)70)42(36(90-51)19-78-24(4)64)93-52-49(88-33(13)73)45(84-29(9)69)41(81-26(6)66)35(92-52)18-77-23(3)63/h34-53,59H,14-20H2,1-13H3,(H,60,61)/b59-54+/t34-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,52+,53-/m1/s1
InChIKeyBVYXHWVCSUZQCQ-HNEYZEDYSA-N
XLogP0.02
TPSA451.62 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds28
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001414.54
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 126708368
[(3R,4S)-4,5-diacetyloxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 90079090
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122546293
[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 11363879
[(2R,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 154717708
4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
CID 12010371
[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102389814
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102501496
[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 100984332
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 134878670

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 10796572) is [(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OCCCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is BVYXHWVCSUZQCQ-HNEYZEDYSA-N. The full InChI is InChI=1S/C55H75Cl3N2O34/c1-21(61)60-38-43(82-27(7)67)40(80-25(5)65)37(89-50(38)75-16-14-15-74-39-34(17-76-22(2)62)91-53(94-54(59)55(56,57)58)48(87-32(12)72)44(39)83-28(8)68)20-79-51-47(86-31(11)71)46(85-30(10)70)42(36(90-51)19-78-24(4)64)93-52-49(88-33(13)73)45(84-29(9)69)41(81-26(6)66)35(92-52)18-77-23(3)63/h34-53,59H,14-20H2,1-13H3,(H,60,61)/b59-54+/t34-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,52+,53-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 1414.54 g/mol, XLogP of 0.02, 28 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropoxy]-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10796572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).