[(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate

C57H110O6 — CID 131771259

IUPAC[(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C57H110O6/c1-6-7-8-9-10-11-12-22-29-34-39-44-49-57(60)63-54(51-62-56(59)48-43-38-33-28-24-19-15-17-21-26-31-36-41-46-53(4)5)50-61-55(58)47-42-37-32-27-23-18-14-13-16-20-25-30-35-40-45-52(2)3/h52-54H,6-51H2,1-5H3/t54-/m0/s1
InChIKeyFCMWGGTYKYEDFI-XSMLMOGHSA-N
MW891.50 g/mol
LogP18.48
Rot. Bonds51

About [(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate

[(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate (PubChem CID 131771259) has the molecular formula C57H110O6 and a molecular weight of 891.50 g/mol. Its IUPAC name is [(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate.

Molecular Properties

Compound Name[(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate
PubChem CID131771259
Molecular FormulaC57H110O6
Molecular Weight891.50 g/mol
Exact Mass890.83
IUPAC Name[(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C57H110O6/c1-6-7-8-9-10-11-12-22-29-34-39-44-49-57(60)63-54(51-62-56(59)48-43-38-33-28-24-19-15-17-21-26-31-36-41-46-53(4)5)50-61-55(58)47-42-37-32-27-23-18-14-13-16-20-25-30-35-40-45-52(2)3/h52-54H,6-51H2,1-5H3/t54-/m0/s1
InChIKeyFCMWGGTYKYEDFI-XSMLMOGHSA-N
XLogP18.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.50
LogP ≤ 518.48
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)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate?
The IUPAC name of [(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate (CID 131771259) is [(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate.
What is the SMILES notation for [(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate?
The canonical SMILES for [(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate is CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate?
The InChIKey is FCMWGGTYKYEDFI-XSMLMOGHSA-N. The full InChI is InChI=1S/C57H110O6/c1-6-7-8-9-10-11-12-22-29-34-39-44-49-57(60)63-54(51-62-56(59)48-43-38-33-28-24-19-15-17-21-26-31-36-41-46-53(4)5)50-61-55(58)47-42-37-32-27-23-18-14-13-16-20-25-30-35-40-45-52(2)3/h52-54H,6-51H2,1-5H3/t54-/m0/s1.
What are the key properties of [(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate?
[(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate has a molecular weight of 891.50 g/mol, XLogP of 18.48, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate is sourced from PubChem (CID 131771259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).