[(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

C63H110N2O16 — CID 162994243

IUPAC[(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
SMILESCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)[C@H](OC(C)=O)[C@H](C/C=C/CCCCCCCCCCCC(C)C)OC(C)=O
InChIInChI=1S/C63H110N2O16/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-40-43-56(77-50(7)69)62(73)65-54(44-75-63-58(64-47(4)66)61(80-53(10)72)60(79-52(9)71)57(81-63)45-74-48(5)67)59(78-51(8)70)55(76-49(6)68)42-39-36-33-30-27-25-24-26-29-32-35-38-41-46(2)3/h36,39,46,54-61,63H,11-35,37-38,40-45H2,1-10H3,(H,64,66)(H,65,73)/b39-36+/t54-,55+,56-,57-,58-,59+,60-,61-,63-/m1/s1
InChIKeyLJHJUVZZOWNTGR-NNDYBDFRSA-N
MW1151.57 g/mol
LogP12.26
Rot. Bonds48

About [(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

[(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 (PubChem CID 162994243) has the molecular formula C63H110N2O16 and a molecular weight of 1151.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162994243
Molecular FormulaC63H110N2O16
Molecular Weight1151.57 g/mol
Exact Mass1150.79
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)[C@H](OC(C)=O)[C@H](C/C=C/CCCCCCCCCCCC(C)C)OC(C)=O
InChIInChI=1S/C63H110N2O16/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-40-43-56(77-50(7)69)62(73)65-54(44-75-63-58(64-47(4)66)61(80-53(10)72)60(79-52(9)71)57(81-63)45-74-48(5)67)59(78-51(8)70)55(76-49(6)68)42-39-36-33-30-27-25-24-26-29-32-35-38-41-46(2)3/h36,39,46,54-61,63H,11-35,37-38,40-45H2,1-10H3,(H,64,66)(H,65,73)/b39-36+/t54-,55+,56-,57-,58-,59+,60-,61-,63-/m1/s1
InChIKeyLJHJUVZZOWNTGR-NNDYBDFRSA-N
XLogP12.26
TPSA234.46 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.57
LogP ≤ 512.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,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,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,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,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)-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
[(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
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
[(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate
CID 10842966
(2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid
CID 10724903

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)[C@H](OC(C)=O)[C@H](C/C=C/CCCCCCCCCCCC(C)C)OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is LJHJUVZZOWNTGR-NNDYBDFRSA-N. The full InChI is InChI=1S/C63H110N2O16/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-40-43-56(77-50(7)69)62(73)65-54(44-75-63-58(64-47(4)66)61(80-53(10)72)60(79-52(9)71)57(81-63)45-74-48(5)67)59(78-51(8)70)55(76-49(6)68)42-39-36-33-30-27-25-24-26-29-32-35-38-41-46(2)3/h36,39,46,54-61,63H,11-35,37-38,40-45H2,1-10H3,(H,64,66)(H,65,73)/b39-36+/t54-,55+,56-,57-,58-,59+,60-,61-,63-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1151.57 g/mol, XLogP of 12.26, 48 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162994243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).