[(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate

C58H112O6 — CID 131815649

IUPAC[(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O6/c1-52(2)44-38-32-26-20-14-11-9-7-8-10-12-16-25-31-37-43-49-58(61)64-55(51-63-57(60)48-42-36-30-24-19-18-22-28-34-40-46-54(5)6)50-62-56(59)47-41-35-29-23-17-13-15-21-27-33-39-45-53(3)4/h52-55H,7-51H2,1-6H3/t55-/m0/s1
InChIKeyODFXLLSAIUVUQH-GNFJTHHVSA-N
MW905.53 g/mol
LogP18.73
Rot. Bonds51

About [(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate

[(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate (PubChem CID 131815649) has the molecular formula C58H112O6 and a molecular weight of 905.53 g/mol. Its IUPAC name is [(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate.

Molecular Properties

Compound Name[(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
PubChem CID131815649
Molecular FormulaC58H112O6
Molecular Weight905.53 g/mol
Exact Mass904.85
IUPAC Name[(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O6/c1-52(2)44-38-32-26-20-14-11-9-7-8-10-12-16-25-31-37-43-49-58(61)64-55(51-63-57(60)48-42-36-30-24-19-18-22-28-34-40-46-54(5)6)50-62-56(59)47-41-35-29-23-17-13-15-21-27-33-39-45-53(3)4/h52-55H,7-51H2,1-6H3/t55-/m0/s1
InChIKeyODFXLLSAIUVUQH-GNFJTHHVSA-N
XLogP18.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.53
LogP ≤ 518.73
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

[(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate
CID 131807965
[(2S)-2-(11-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131775617
[(2S)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 16-methylheptadecanoate
CID 131816171
[(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131811329
[(2R)-3-(14-methylpentadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 20-methylhenicosanoate
CID 131811846
[(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate
CID 131812046
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131812252
[(2R)-2-(16-methylheptadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131808388
[(2S)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 20-methylhenicosanoate
CID 131776036
[(2R)-1-(15-methylhexadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815685
[(2S)-3-(15-methylhexadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate
CID 131771274
[(2S)-1-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131807013

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate?
The IUPAC name of [(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate (CID 131815649) is [(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate.
What is the SMILES notation for [(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate?
The canonical SMILES for [(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate is CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate?
The InChIKey is ODFXLLSAIUVUQH-GNFJTHHVSA-N. The full InChI is InChI=1S/C58H112O6/c1-52(2)44-38-32-26-20-14-11-9-7-8-10-12-16-25-31-37-43-49-58(61)64-55(51-63-57(60)48-42-36-30-24-19-18-22-28-34-40-46-54(5)6)50-62-56(59)47-41-35-29-23-17-13-15-21-27-33-39-45-53(3)4/h52-55H,7-51H2,1-6H3/t55-/m0/s1.
What are the key properties of [(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate?
[(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate has a molecular weight of 905.53 g/mol, XLogP of 18.73, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 131815649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).