[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate

C54H64N2O21S — CID 10876904

IUPAC[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@H]2O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C54H64N2O21S/c1-8-78-54-42(56-50(64)36-21-15-16-22-37(36)51(56)65)48(69-24-35-19-13-10-14-20-35)45(38(75-54)25-66-23-34-17-11-9-12-18-34)76-53-43(63)49(46(71-32(6)61)40(74-53)27-68-30(4)59)77-52-41(55-28(2)57)47(72-33(7)62)44(70-31(5)60)39(73-52)26-67-29(3)58/h9-22,38-49,52-54,63H,8,23-27H2,1-7H3,(H,55,57)/t38-,39-,40-,41-,42-,43-,44+,45-,46+,47-,48-,49-,52-,53+,54+/m1/s1
InChIKeyQUQPIKLTUZFYTJ-PKEKVNPDSA-N
MW1109.17 g/mol
LogP2.94
Rot. Bonds22

About [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 10876904) has the molecular formula C54H64N2O21S and a molecular weight of 1109.17 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
PubChem CID10876904
Molecular FormulaC54H64N2O21S
Molecular Weight1109.17 g/mol
Exact Mass1108.37
IUPAC Name[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@H]2O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C54H64N2O21S/c1-8-78-54-42(56-50(64)36-21-15-16-22-37(36)51(56)65)48(69-24-35-19-13-10-14-20-35)45(38(75-54)25-66-23-34-17-11-9-12-18-34)76-53-43(63)49(46(71-32(6)61)40(74-53)27-68-30(4)59)77-52-41(55-28(2)57)47(72-33(7)62)44(70-31(5)60)39(73-52)26-67-29(3)58/h9-22,38-49,52-54,63H,8,23-27H2,1-7H3,(H,55,57)/t38-,39-,40-,41-,42-,43-,44+,45-,46+,47-,48-,49-,52-,53+,54+/m1/s1
InChIKeyQUQPIKLTUZFYTJ-PKEKVNPDSA-N
XLogP2.94
TPSA282.82 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.17
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10819280
[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 46237934
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-methylsulfanyl-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102009521
2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 102242511
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10964106
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 138982656
[4-[3-acetamido-5-[4-[3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[5-acetamido-6-[3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl acetate
CID 177416555
[5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 172642764
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate
CID 101025521
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 56931523
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate (CID 10876904) is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate is CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@H]2O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is QUQPIKLTUZFYTJ-PKEKVNPDSA-N. The full InChI is InChI=1S/C54H64N2O21S/c1-8-78-54-42(56-50(64)36-21-15-16-22-37(36)51(56)65)48(69-24-35-19-13-10-14-20-35)45(38(75-54)25-66-23-34-17-11-9-12-18-34)76-53-43(63)49(46(71-32(6)61)40(74-53)27-68-30(4)59)77-52-41(55-28(2)57)47(72-33(7)62)44(70-31(5)60)39(73-52)26-67-29(3)58/h9-22,38-49,52-54,63H,8,23-27H2,1-7H3,(H,55,57)/t38-,39-,40-,41-,42-,43-,44+,45-,46+,47-,48-,49-,52-,53+,54+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1109.17 g/mol, XLogP of 2.94, 22 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10876904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).