[(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate

C58H112O6 — CID 131807113

IUPAC[(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O6/c1-5-7-9-11-13-15-17-18-19-20-24-27-30-34-38-42-46-50-57(60)63-53-55(52-62-56(59)49-45-41-37-33-16-14-12-10-8-6-2)64-58(61)51-47-43-39-35-31-28-25-22-21-23-26-29-32-36-40-44-48-54(3)4/h54-55H,5-53H2,1-4H3/t55-/m0/s1
InChIKeyZQKHORIZCOYRPG-GNFJTHHVSA-N
MW905.53 g/mol
LogP19.02
Rot. Bonds53

About [(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate

[(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate (PubChem CID 131807113) has the molecular formula C58H112O6 and a molecular weight of 905.53 g/mol. Its IUPAC name is [(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate.

Molecular Properties

Compound Name[(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate
PubChem CID131807113
Molecular FormulaC58H112O6
Molecular Weight905.53 g/mol
Exact Mass904.85
IUPAC Name[(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O6/c1-5-7-9-11-13-15-17-18-19-20-24-27-30-34-38-42-46-50-57(60)63-53-55(52-62-56(59)49-45-41-37-33-16-14-12-10-8-6-2)64-58(61)51-47-43-39-35-31-28-25-22-21-23-26-29-32-36-40-44-48-54(3)4/h54-55H,5-53H2,1-4H3/t55-/m0/s1
InChIKeyZQKHORIZCOYRPG-GNFJTHHVSA-N
XLogP19.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.53
LogP ≤ 519.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131771573
[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131803429
[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
CID 131775683
[(2R)-2-(15-methylhexadecanoyloxy)-3-octanoyloxypropyl] 17-methyloctadecanoate
CID 131818338
[(2S)-3-dodecanoyloxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131804079
[(2S)-3-(12-methyltridecanoyloxy)-2-tridecanoyloxypropyl] octadecanoate
CID 131816202
[(2R)-1-decanoyloxy-3-(14-methylpentadecanoyloxy)propan-2-yl] icosanoate
CID 131812815
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] heptadecanoate
CID 131812237
[(2R)-2-(11-methyldodecanoyloxy)-3-octadecanoyloxypropyl] nonadecanoate
CID 131817927
[(2R)-2-dodecanoyloxy-3-(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131809359
[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
CID 131774277
[(2R)-1-(16-methylheptadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817136

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate?
The IUPAC name of [(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate (CID 131807113) is [(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate.
What is the SMILES notation for [(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate?
The canonical SMILES for [(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate?
The InChIKey is ZQKHORIZCOYRPG-GNFJTHHVSA-N. The full InChI is InChI=1S/C58H112O6/c1-5-7-9-11-13-15-17-18-19-20-24-27-30-34-38-42-46-50-57(60)63-53-55(52-62-56(59)49-45-41-37-33-16-14-12-10-8-6-2)64-58(61)51-47-43-39-35-31-28-25-22-21-23-26-29-32-36-40-44-48-54(3)4/h54-55H,5-53H2,1-4H3/t55-/m0/s1.
What are the key properties of [(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate?
[(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate has a molecular weight of 905.53 g/mol, XLogP of 19.02, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 131807113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).