[(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate

C60H116O6 — CID 131777294

IUPAC[(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C60H116O6/c1-6-7-8-9-10-11-12-13-14-17-22-25-28-31-36-42-47-52-60(63)66-57(54-65-59(62)51-46-41-37-32-34-39-44-49-56(4)5)53-64-58(61)50-45-40-35-30-27-24-21-19-16-15-18-20-23-26-29-33-38-43-48-55(2)3/h55-57H,6-54H2,1-5H3/t57-/m0/s1
InChIKeySORQSDIXMVDJRH-SMWREMLRSA-N
MW933.58 g/mol
LogP19.65
Rot. Bonds54

About [(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate

[(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate (PubChem CID 131777294) has the molecular formula C60H116O6 and a molecular weight of 933.58 g/mol. Its IUPAC name is [(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate.

Molecular Properties

Compound Name[(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate
PubChem CID131777294
Molecular FormulaC60H116O6
Molecular Weight933.58 g/mol
Exact Mass932.88
IUPAC Name[(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C60H116O6/c1-6-7-8-9-10-11-12-13-14-17-22-25-28-31-36-42-47-52-60(63)66-57(54-65-59(62)51-46-41-37-32-34-39-44-49-56(4)5)53-64-58(61)50-45-40-35-30-27-24-21-19-16-15-18-20-23-26-29-33-38-43-48-55(2)3/h55-57H,6-54H2,1-5H3/t57-/m0/s1
InChIKeySORQSDIXMVDJRH-SMWREMLRSA-N
XLogP19.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.58
LogP ≤ 519.65
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)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate?
The IUPAC name of [(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate (CID 131777294) is [(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate.
What is the SMILES notation for [(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate?
The canonical SMILES for [(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate?
The InChIKey is SORQSDIXMVDJRH-SMWREMLRSA-N. The full InChI is InChI=1S/C60H116O6/c1-6-7-8-9-10-11-12-13-14-17-22-25-28-31-36-42-47-52-60(63)66-57(54-65-59(62)51-46-41-37-32-34-39-44-49-56(4)5)53-64-58(61)50-45-40-35-30-27-24-21-19-16-15-18-20-23-26-29-33-38-43-48-55(2)3/h55-57H,6-54H2,1-5H3/t57-/m0/s1.
What are the key properties of [(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate?
[(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate has a molecular weight of 933.58 g/mol, XLogP of 19.65, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate is sourced from PubChem (CID 131777294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).