[(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

C54H95NO15 — CID 11829142

IUPAC[(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
SMILES[2H]C([2H])([2H])C(=O)OC[C@@H](OC(=O)C([2H])([2H])[2H])[C@@H]1O[C@@H](OCC(NC(=O)C(CCCCCCCCCCCC(C)CC)OC(=O)C([2H])([2H])[2H])C(CCCCCCCCCCCCC(C)CC)OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@H]1OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C54H95NO15/c1-11-38(3)32-28-24-20-16-13-14-18-22-26-30-34-47(65-41(6)57)46(55-53(62)48(66-42(7)58)35-31-27-23-19-15-17-21-25-29-33-39(4)12-2)36-64-54-52(69-45(10)61)51(68-44(9)60)50(70-54)49(67-43(8)59)37-63-40(5)56/h38-39,46-52,54H,11-37H2,1-10H3,(H,55,62)/t38?,39?,46?,47?,48?,49-,50+,51+,52-,54-/m1/s1/i5D3,6D3,7D3,8D3,9D3,10D3
InChIKeyLWUNQEIGOKAKHE-CIBKRCEVSA-N
MW1016.46 g/mol
LogP10.50
Rot. Bonds47

About [(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

[(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 (PubChem CID 11829142) has the molecular formula C54H95NO15 and a molecular weight of 1016.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11829142
Molecular FormulaC54H95NO15
Molecular Weight1016.46 g/mol
Exact Mass1015.78
IUPAC Name[(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
SMILES[2H]C([2H])([2H])C(=O)OC[C@@H](OC(=O)C([2H])([2H])[2H])[C@@H]1O[C@@H](OCC(NC(=O)C(CCCCCCCCCCCC(C)CC)OC(=O)C([2H])([2H])[2H])C(CCCCCCCCCCCCC(C)CC)OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@H]1OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C54H95NO15/c1-11-38(3)32-28-24-20-16-13-14-18-22-26-30-34-47(65-41(6)57)46(55-53(62)48(66-42(7)58)35-31-27-23-19-15-17-21-25-29-33-39(4)12-2)36-64-54-52(69-45(10)61)51(68-44(9)60)50(70-54)49(67-43(8)59)37-63-40(5)56/h38-39,46-52,54H,11-37H2,1-10H3,(H,55,62)/t38?,39?,46?,47?,48?,49-,50+,51+,52-,54-/m1/s1/i5D3,6D3,7D3,8D3,9D3,10D3
InChIKeyLWUNQEIGOKAKHE-CIBKRCEVSA-N
XLogP10.50
TPSA205.36 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds47
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.46
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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-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)-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,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
[2-acetyloxy-2-(3,4-diacetyloxy-5-propoxyoxolan-2-yl)ethyl] acetate
CID 538653
[(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)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate
CID 10842966
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [2H]C([2H])([2H])C(=O)OC[C@@H](OC(=O)C([2H])([2H])[2H])[C@@H]1O[C@@H](OCC(NC(=O)C(CCCCCCCCCCCC(C)CC)OC(=O)C([2H])([2H])[2H])C(CCCCCCCCCCCCC(C)CC)OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@H]1OC(=O)C([2H])([2H])[2H].
What is the InChIKey of [(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?
The InChIKey is LWUNQEIGOKAKHE-CIBKRCEVSA-N. The full InChI is InChI=1S/C54H95NO15/c1-11-38(3)32-28-24-20-16-13-14-18-22-26-30-34-47(65-41(6)57)46(55-53(62)48(66-42(7)58)35-31-27-23-19-15-17-21-25-29-33-39(4)12-2)36-64-54-52(69-45(10)61)51(68-44(9)60)50(70-54)49(67-43(8)59)37-63-40(5)56/h38-39,46-52,54H,11-37H2,1-10H3,(H,55,62)/t38?,39?,46?,47?,48?,49-,50+,51+,52-,54-/m1/s1/i5D3,6D3,7D3,8D3,9D3,10D3.
What are the key properties of [(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?
[(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 has a molecular weight of 1016.46 g/mol, XLogP of 10.50, 47 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11829142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).