[(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate

C61H118O6 — CID 131817451

IUPAC[(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C61H118O6/c1-6-7-8-9-10-11-12-13-16-20-26-31-36-41-46-51-59(62)65-54-58(55-66-60(63)52-47-42-37-32-27-23-22-25-30-35-40-45-50-57(4)5)67-61(64)53-48-43-38-33-28-21-18-15-14-17-19-24-29-34-39-44-49-56(2)3/h56-58H,6-55H2,1-5H3/t58-/m0/s1
InChIKeyZIVJKHYEBYEMOM-XKJQNMSGSA-N
MW947.61 g/mol
LogP20.04
Rot. Bonds55

About [(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate

[(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate (PubChem CID 131817451) has the molecular formula C61H118O6 and a molecular weight of 947.61 g/mol. Its IUPAC name is [(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate.

Molecular Properties

Compound Name[(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate
PubChem CID131817451
Molecular FormulaC61H118O6
Molecular Weight947.61 g/mol
Exact Mass946.89
IUPAC Name[(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C61H118O6/c1-6-7-8-9-10-11-12-13-16-20-26-31-36-41-46-51-59(62)65-54-58(55-66-60(63)52-47-42-37-32-27-23-22-25-30-35-40-45-50-57(4)5)67-61(64)53-48-43-38-33-28-21-18-15-14-17-19-24-29-34-39-44-49-56(2)3/h56-58H,6-55H2,1-5H3/t58-/m0/s1
InChIKeyZIVJKHYEBYEMOM-XKJQNMSGSA-N
XLogP20.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.61
LogP ≤ 520.04
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-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate?
The IUPAC name of [(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate (CID 131817451) is [(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate.
What is the SMILES notation for [(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate?
The canonical SMILES for [(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate?
The InChIKey is ZIVJKHYEBYEMOM-XKJQNMSGSA-N. The full InChI is InChI=1S/C61H118O6/c1-6-7-8-9-10-11-12-13-16-20-26-31-36-41-46-51-59(62)65-54-58(55-66-60(63)52-47-42-37-32-27-23-22-25-30-35-40-45-50-57(4)5)67-61(64)53-48-43-38-33-28-21-18-15-14-17-19-24-29-34-39-44-49-56(2)3/h56-58H,6-55H2,1-5H3/t58-/m0/s1.
What are the key properties of [(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate?
[(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate has a molecular weight of 947.61 g/mol, XLogP of 20.04, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 131817451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).