[(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

C60H104N2O16 — CID 42637609

IUPAC[(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
SMILES[2H]C([2H])([2H])C(=O)OC[C@H]1O[C@@H](OC[C@H](NC(=O)[C@@H](CCCCCCCCCCCCCCCCCCCC)OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@@H](C/C=C/CCCCCCCCCCC)OC(=O)C([2H])([2H])[2H])[C@H](NC(C)=O)[C@@H](OC(=O)C([2H])([2H])[2H])[C@@H]1OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C60H104N2O16/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-53(74-47(6)66)59(70)62-51(56(75-48(7)67)52(73-46(5)65)40-38-36-34-32-30-23-21-19-17-15-13-11-2)42-72-60-55(61-44(3)63)58(77-50(9)69)57(76-49(8)68)54(78-60)43-71-45(4)64/h36,38,51-58,60H,10-35,37,39-43H2,1-9H3,(H,61,63)(H,62,70)/b38-36+/t51-,52+,53+,54+,55+,56-,57+,58+,60+/m0/s1/i4D3,5D3,6D3,7D3,8D3,9D3
InChIKeyDLUFOMBYKZMCPT-YPMOREEISA-N
MW1127.60 g/mol
LogP11.24
Rot. Bonds52

About [(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

[(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 (PubChem CID 42637609) has the molecular formula C60H104N2O16 and a molecular weight of 1127.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID42637609
Molecular FormulaC60H104N2O16
Molecular Weight1127.60 g/mol
Exact Mass1126.85
IUPAC Name[(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
SMILES[2H]C([2H])([2H])C(=O)OC[C@H]1O[C@@H](OC[C@H](NC(=O)[C@@H](CCCCCCCCCCCCCCCCCCCC)OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@@H](C/C=C/CCCCCCCCCCC)OC(=O)C([2H])([2H])[2H])[C@H](NC(C)=O)[C@@H](OC(=O)C([2H])([2H])[2H])[C@@H]1OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C60H104N2O16/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-53(74-47(6)66)59(70)62-51(56(75-48(7)67)52(73-46(5)65)40-38-36-34-32-30-23-21-19-17-15-13-11-2)42-72-60-55(61-44(3)63)58(77-50(9)69)57(76-49(8)68)54(78-60)43-71-45(4)64/h36,38,51-58,60H,10-35,37,39-43H2,1-9H3,(H,61,63)(H,62,70)/b38-36+/t51-,52+,53+,54+,55+,56-,57+,58+,60+/m0/s1/i4D3,5D3,6D3,7D3,8D3,9D3
InChIKeyDLUFOMBYKZMCPT-YPMOREEISA-N
XLogP11.24
TPSA234.46 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds52
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.60
LogP ≤ 511.24
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-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 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-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,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,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,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
[(2R)-2-[(2S,3S,4R,5R)-5-[16-methyl-2-[[14-methyl-2-(2,2,2-trideuterioacetyl)oxyhexadecanoyl]amino]-3-(2,2,2-trideuterioacetyl)oxyoctadecoxy]-3,4-bis[(2,2,2-trideuterioacetyl)oxy]oxolan-2-yl]-2-(2,2,2-trideuterioacetyl)oxyethyl] 2,2,2-trideuterioacetate
CID 11829142
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]acetic acid
CID 10582029

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [2H]C([2H])([2H])C(=O)OC[C@H]1O[C@@H](OC[C@H](NC(=O)[C@@H](CCCCCCCCCCCCCCCCCCCC)OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@@H](C/C=C/CCCCCCCCCCC)OC(=O)C([2H])([2H])[2H])[C@H](NC(C)=O)[C@@H](OC(=O)C([2H])([2H])[2H])[C@@H]1OC(=O)C([2H])([2H])[2H].
What is the InChIKey of [(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?
The InChIKey is DLUFOMBYKZMCPT-YPMOREEISA-N. The full InChI is InChI=1S/C60H104N2O16/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-53(74-47(6)66)59(70)62-51(56(75-48(7)67)52(73-46(5)65)40-38-36-34-32-30-23-21-19-17-15-13-11-2)42-72-60-55(61-44(3)63)58(77-50(9)69)57(76-49(8)68)54(78-60)43-71-45(4)64/h36,38,51-58,60H,10-35,37,39-43H2,1-9H3,(H,61,63)(H,62,70)/b38-36+/t51-,52+,53+,54+,55+,56-,57+,58+,60+/m0/s1/i4D3,5D3,6D3,7D3,8D3,9D3.
What are the key properties of [(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?
[(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 has a molecular weight of 1127.60 g/mol, XLogP of 11.24, 52 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-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 is sourced from PubChem (CID 42637609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).