[(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate

C56H108O6 — CID 131811144

IUPAC[(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C56H108O6/c1-5-7-9-11-13-15-17-19-24-28-32-36-40-44-48-55(58)61-51-53(50-60-54(57)47-43-39-35-31-27-18-16-14-12-10-8-6-2)62-56(59)49-45-41-37-33-29-25-22-20-21-23-26-30-34-38-42-46-52(3)4/h52-53H,5-51H2,1-4H3/t53-/m0/s1
InChIKeyDIMIUXBXAHIPAN-DTSDQNDWSA-N
MW877.47 g/mol
LogP18.23
Rot. Bonds51

About [(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate

[(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate (PubChem CID 131811144) has the molecular formula C56H108O6 and a molecular weight of 877.47 g/mol. Its IUPAC name is [(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate.

Molecular Properties

Compound Name[(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate
PubChem CID131811144
Molecular FormulaC56H108O6
Molecular Weight877.47 g/mol
Exact Mass876.81
IUPAC Name[(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C56H108O6/c1-5-7-9-11-13-15-17-19-24-28-32-36-40-44-48-55(58)61-51-53(50-60-54(57)47-43-39-35-31-27-18-16-14-12-10-8-6-2)62-56(59)49-45-41-37-33-29-25-22-20-21-23-26-30-34-38-42-46-52(3)4/h52-53H,5-51H2,1-4H3/t53-/m0/s1
InChIKeyDIMIUXBXAHIPAN-DTSDQNDWSA-N
XLogP18.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.47
LogP ≤ 518.23
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)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate?
The IUPAC name of [(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate (CID 131811144) is [(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate.
What is the SMILES notation for [(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate?
The canonical SMILES for [(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate is CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate?
The InChIKey is DIMIUXBXAHIPAN-DTSDQNDWSA-N. The full InChI is InChI=1S/C56H108O6/c1-5-7-9-11-13-15-17-19-24-28-32-36-40-44-48-55(58)61-51-53(50-60-54(57)47-43-39-35-31-27-18-16-14-12-10-8-6-2)62-56(59)49-45-41-37-33-29-25-22-20-21-23-26-30-34-38-42-46-52(3)4/h52-53H,5-51H2,1-4H3/t53-/m0/s1.
What are the key properties of [(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate?
[(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate has a molecular weight of 877.47 g/mol, XLogP of 18.23, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 131811144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).