[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

C83H137NO31 — CID 177469560

IUPAC[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O)[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C83H137NO31/c1-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-67(103-56(7)88)80(97)84-65(71(105-58(9)90)66(102-55(6)87)47-45-43-41-39-37-27-25-23-21-19-17-2)49-100-81-77(109-62(13)94)76(115-82-78(110-63(14)95)74(107-60(11)92)70(52(3)101-82)104-57(8)89)73(69(112-81)51-99-54(5)86)114-83-79(111-64(15)96)75(108-61(12)93)72(106-59(10)91)68(113-83)50-98-53(4)85/h52,65-79,81-83H,16-51H2,1-15H3,(H,84,97)/t52-,65-,66+,67+,68+,69+,70+,71-,72-,73+,74+,75-,76-,77+,78-,79+,81+,82-,83-/m0/s1
InChIKeyLGHGLKWGDVYNAD-KJPZFFPBSA-N
MW1644.98 g/mol
LogP11.81
Rot. Bonds58

About [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 177469560) has the molecular formula C83H137NO31 and a molecular weight of 1644.98 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID177469560
Molecular FormulaC83H137NO31
Molecular Weight1644.98 g/mol
Exact Mass1643.92
IUPAC Name[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O)[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C83H137NO31/c1-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-67(103-56(7)88)80(97)84-65(71(105-58(9)90)66(102-55(6)87)47-45-43-41-39-37-27-25-23-21-19-17-2)49-100-81-77(109-62(13)94)76(115-82-78(110-63(14)95)74(107-60(11)92)70(52(3)101-82)104-57(8)89)73(69(112-81)51-99-54(5)86)114-83-79(111-64(15)96)75(108-61(12)93)72(106-59(10)91)68(113-83)50-98-53(4)85/h52,65-79,81-83H,16-51H2,1-15H3,(H,84,97)/t52-,65-,66+,67+,68+,69+,70+,71-,72-,73+,74+,75-,76-,77+,78-,79+,81+,82-,83-/m0/s1
InChIKeyLGHGLKWGDVYNAD-KJPZFFPBSA-N
XLogP11.81
TPSA400.08 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds58
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.98
LogP ≤ 511.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate
CID 11274823
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate
CID 163111752
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate
CID 14374671
[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate
CID 42637544
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-19-methylicos-6-enoxy]oxan-2-yl]methyl acetate
CID 162994243
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate
CID 162895988
[(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate
CID 10842966
[(2R,3S,4R,5R,6R)-5-acetamido-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4-bis[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate
CID 42637609
[(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate
CID 52931249
[(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate
CID 10441575
[(3R,4R,6S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethyl-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91865992
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate
CID 10439928

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 177469560) is [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O)[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is LGHGLKWGDVYNAD-KJPZFFPBSA-N. The full InChI is InChI=1S/C83H137NO31/c1-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-67(103-56(7)88)80(97)84-65(71(105-58(9)90)66(102-55(6)87)47-45-43-41-39-37-27-25-23-21-19-17-2)49-100-81-77(109-62(13)94)76(115-82-78(110-63(14)95)74(107-60(11)92)70(52(3)101-82)104-57(8)89)73(69(112-81)51-99-54(5)86)114-83-79(111-64(15)96)75(108-61(12)93)72(106-59(10)91)68(113-83)50-98-53(4)85/h52,65-79,81-83H,16-51H2,1-15H3,(H,84,97)/t52-,65-,66+,67+,68+,69+,70+,71-,72-,73+,74+,75-,76-,77+,78-,79+,81+,82-,83-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1644.98 g/mol, XLogP of 11.81, 58 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 177469560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).