[(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate

C57H110O6 — CID 131818208

IUPAC[(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C57H110O6/c1-51(2)43-37-31-25-19-14-10-7-8-12-16-22-28-34-40-46-55(58)61-49-54(63-57(60)48-42-36-30-24-18-21-27-33-39-45-53(5)6)50-62-56(59)47-41-35-29-23-17-13-9-11-15-20-26-32-38-44-52(3)4/h51-54H,7-50H2,1-6H3/t54-/m1/s1
InChIKeyUJXACISLFOBCOU-AXAMJWTMSA-N
MW891.50 g/mol
LogP18.34
Rot. Bonds50

About [(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate

[(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate (PubChem CID 131818208) has the molecular formula C57H110O6 and a molecular weight of 891.50 g/mol. Its IUPAC name is [(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate.

Molecular Properties

Compound Name[(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate
PubChem CID131818208
Molecular FormulaC57H110O6
Molecular Weight891.50 g/mol
Exact Mass890.83
IUPAC Name[(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C57H110O6/c1-51(2)43-37-31-25-19-14-10-7-8-12-16-22-28-34-40-46-55(58)61-49-54(63-57(60)48-42-36-30-24-18-21-27-33-39-45-53(5)6)50-62-56(59)47-41-35-29-23-17-13-9-11-15-20-26-32-38-44-52(3)4/h51-54H,7-50H2,1-6H3/t54-/m1/s1
InChIKeyUJXACISLFOBCOU-AXAMJWTMSA-N
XLogP18.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.50
LogP ≤ 518.34
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
[(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815649
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate?
The IUPAC name of [(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate (CID 131818208) is [(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate.
What is the SMILES notation for [(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate?
The canonical SMILES for [(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate is CC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate?
The InChIKey is UJXACISLFOBCOU-AXAMJWTMSA-N. The full InChI is InChI=1S/C57H110O6/c1-51(2)43-37-31-25-19-14-10-7-8-12-16-22-28-34-40-46-55(58)61-49-54(63-57(60)48-42-36-30-24-18-21-27-33-39-45-53(5)6)50-62-56(59)47-41-35-29-23-17-13-9-11-15-20-26-32-38-44-52(3)4/h51-54H,7-50H2,1-6H3/t54-/m1/s1.
What are the key properties of [(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate?
[(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate has a molecular weight of 891.50 g/mol, XLogP of 18.34, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate is sourced from PubChem (CID 131818208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).