[(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate

C61H118O6 — CID 131776314

IUPAC[(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C61H118O6/c1-7-57(6)49-43-37-31-25-21-22-27-33-39-45-51-60(63)66-54-58(67-61(64)52-46-40-34-28-20-16-12-14-18-24-30-36-42-48-56(4)5)53-65-59(62)50-44-38-32-26-19-15-11-9-8-10-13-17-23-29-35-41-47-55(2)3/h55-58H,7-54H2,1-6H3/t57?,58-/m0/s1
InChIKeyZQHFRJPFNDBPOF-ISBVVKTBSA-N
MW947.61 g/mol
LogP19.90
Rot. Bonds54

About [(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate

[(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate (PubChem CID 131776314) has the molecular formula C61H118O6 and a molecular weight of 947.61 g/mol. Its IUPAC name is [(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate.

Molecular Properties

Compound Name[(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
PubChem CID131776314
Molecular FormulaC61H118O6
Molecular Weight947.61 g/mol
Exact Mass946.89
IUPAC Name[(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C61H118O6/c1-7-57(6)49-43-37-31-25-21-22-27-33-39-45-51-60(63)66-54-58(67-61(64)52-46-40-34-28-20-16-12-14-18-24-30-36-42-48-56(4)5)53-65-59(62)50-44-38-32-26-19-15-11-9-8-10-13-17-23-29-35-41-47-55(2)3/h55-58H,7-54H2,1-6H3/t57?,58-/m0/s1
InChIKeyZQHFRJPFNDBPOF-ISBVVKTBSA-N
XLogP19.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.61
LogP ≤ 519.90
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)-3-(14-methylhexadecanoyloxy)-2-(15-methylhexadecanoyloxy)propyl] 16-methylheptadecanoate
CID 131816813
[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] 20-methylhenicosanoate
CID 131805739
[(2R)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131807265
[(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131807476
[(2S)-1-(10-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propan-2-yl] 18-methylicosanoate
CID 131817234
[(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] 16-methylheptadecanoate
CID 131813838
[(2R)-1-(11-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131807078
[(2R)-3-(14-methylhexadecanoyloxy)-2-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate
CID 131815297
[(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
CID 131806584
[(2R)-3-(20-methylhenicosanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 22-methyltricosanoate
CID 131775852
[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131811547
[(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate
CID 131813977

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate?
The IUPAC name of [(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate (CID 131776314) is [(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate.
What is the SMILES notation for [(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate?
The canonical SMILES for [(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate is CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate?
The InChIKey is ZQHFRJPFNDBPOF-ISBVVKTBSA-N. The full InChI is InChI=1S/C61H118O6/c1-7-57(6)49-43-37-31-25-21-22-27-33-39-45-51-60(63)66-54-58(67-61(64)52-46-40-34-28-20-16-12-14-18-24-30-36-42-48-56(4)5)53-65-59(62)50-44-38-32-26-19-15-11-9-8-10-13-17-23-29-35-41-47-55(2)3/h55-58H,7-54H2,1-6H3/t57?,58-/m0/s1.
What are the key properties of [(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate?
[(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate has a molecular weight of 947.61 g/mol, XLogP of 19.90, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate is sourced from PubChem (CID 131776314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).