[(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate

C65H126O6 — CID 131776401

IUPAC[(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H126O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-28-32-36-40-44-48-52-56-63(66)69-59-62(60-70-64(67)57-53-49-45-41-37-34-30-31-35-39-43-47-51-55-61(3)4)71-65(68)58-54-50-46-42-38-33-29-26-24-22-20-18-16-14-12-10-8-6-2/h61-62H,5-60H2,1-4H3/t62-/m0/s1
InChIKeyJHXYDLJBIGMVTA-PNVGIOEQSA-N
MW1003.72 g/mol
LogP21.75
Rot. Bonds60

About [(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate

[(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate (PubChem CID 131776401) has the molecular formula C65H126O6 and a molecular weight of 1003.72 g/mol. Its IUPAC name is [(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate.

Molecular Properties

Compound Name[(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate
PubChem CID131776401
Molecular FormulaC65H126O6
Molecular Weight1003.72 g/mol
Exact Mass1002.96
IUPAC Name[(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H126O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-28-32-36-40-44-48-52-56-63(66)69-59-62(60-70-64(67)57-53-49-45-41-37-34-30-31-35-39-43-47-51-55-61(3)4)71-65(68)58-54-50-46-42-38-33-29-26-24-22-20-18-16-14-12-10-8-6-2/h61-62H,5-60H2,1-4H3/t62-/m0/s1
InChIKeyJHXYDLJBIGMVTA-PNVGIOEQSA-N
XLogP21.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.72
LogP ≤ 521.75
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)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate?
The IUPAC name of [(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate (CID 131776401) is [(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate.
What is the SMILES notation for [(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate?
The canonical SMILES for [(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate?
The InChIKey is JHXYDLJBIGMVTA-PNVGIOEQSA-N. The full InChI is InChI=1S/C65H126O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-28-32-36-40-44-48-52-56-63(66)69-59-62(60-70-64(67)57-53-49-45-41-37-34-30-31-35-39-43-47-51-55-61(3)4)71-65(68)58-54-50-46-42-38-33-29-26-24-22-20-18-16-14-12-10-8-6-2/h61-62H,5-60H2,1-4H3/t62-/m0/s1.
What are the key properties of [(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate?
[(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate has a molecular weight of 1003.72 g/mol, XLogP of 21.75, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate is sourced from PubChem (CID 131776401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).