methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C51H65Cl3N2O28S — CID 11073263

IUPACmethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](Sc4ccccc4)O[C@@H]3COC(C)=O)[C@@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C51H65Cl3N2O28S/c1-22(57)55-37-33(74-26(5)61)17-50(48(67)69-11,83-43(37)40(76-28(7)63)34(75-27(6)62)18-70-23(2)58)84-44-41(77-29(8)64)35(19-71-24(3)59)80-46(45(44)79-31(10)66)82-39-36(20-72-25(4)60)81-47(85-32-15-13-12-14-16-32)38(42(39)78-30(9)65)56-49(68)73-21-51(52,53)54/h12-16,33-47H,17-21H2,1-11H3,(H,55,57)(H,56,68)/t33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43+,44-,45+,46-,47-,50-/m0/s1
InChIKeyZEKXRKXAWWVCDJ-SRIMYPQSSA-N
MW1292.49 g/mol
LogP1.91
Rot. Bonds24

About methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 11073263) has the molecular formula C51H65Cl3N2O28S and a molecular weight of 1292.49 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID11073263
Molecular FormulaC51H65Cl3N2O28S
Molecular Weight1292.49 g/mol
Exact Mass1290.25
IUPAC Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](Sc4ccccc4)O[C@@H]3COC(C)=O)[C@@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C51H65Cl3N2O28S/c1-22(57)55-37-33(74-26(5)61)17-50(48(67)69-11,83-43(37)40(76-28(7)63)34(75-27(6)62)18-70-23(2)58)84-44-41(77-29(8)64)35(19-71-24(3)59)80-46(45(44)79-31(10)66)82-39-36(20-72-25(4)60)81-47(85-32-15-13-12-14-16-32)38(42(39)78-30(9)65)56-49(68)73-21-51(52,53)54/h12-16,33-47H,17-21H2,1-11H3,(H,55,57)(H,56,68)/t33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43+,44-,45+,46-,47-,50-/m0/s1
InChIKeyZEKXRKXAWWVCDJ-SRIMYPQSSA-N
XLogP1.91
TPSA376.58 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001292.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 53355949
methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 88883421
methyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-ethoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10820281
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-6-ethoxy-5-(naphthalene-2-carbonylamino)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10510681
methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate
CID 53355851
[(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate
CID 10284119
2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride
CID 10654031
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4S,5R)-5-acetyloxy-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102299141
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 170901503
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102480872
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 100993972

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 11073263) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](Sc4ccccc4)O[C@@H]3COC(C)=O)[C@@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is ZEKXRKXAWWVCDJ-SRIMYPQSSA-N. The full InChI is InChI=1S/C51H65Cl3N2O28S/c1-22(57)55-37-33(74-26(5)61)17-50(48(67)69-11,83-43(37)40(76-28(7)63)34(75-27(6)62)18-70-23(2)58)84-44-41(77-29(8)64)35(19-71-24(3)59)80-46(45(44)79-31(10)66)82-39-36(20-72-25(4)60)81-47(85-32-15-13-12-14-16-32)38(42(39)78-30(9)65)56-49(68)73-21-51(52,53)54/h12-16,33-47H,17-21H2,1-11H3,(H,55,57)(H,56,68)/t33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43+,44-,45+,46-,47-,50-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1292.49 g/mol, XLogP of 1.91, 24 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 11073263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).