[(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate

C65H126O6 — CID 131773317

IUPAC[(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C65H126O6/c1-6-7-8-9-10-11-12-13-14-15-16-19-27-32-37-42-47-52-57-65(68)71-62(59-70-64(67)56-51-46-41-36-31-26-22-21-24-29-34-39-44-49-54-61(4)5)58-69-63(66)55-50-45-40-35-30-25-20-17-18-23-28-33-38-43-48-53-60(2)3/h60-62H,6-59H2,1-5H3/t62-/m1/s1
InChIKeyCESZQNCLMBRAOQ-YEASRJMDSA-N
MW1003.72 g/mol
LogP21.60
Rot. Bonds59

About [(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate

[(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate (PubChem CID 131773317) has the molecular formula C65H126O6 and a molecular weight of 1003.72 g/mol. Its IUPAC name is [(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate.

Molecular Properties

Compound Name[(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate
PubChem CID131773317
Molecular FormulaC65H126O6
Molecular Weight1003.72 g/mol
Exact Mass1002.96
IUPAC Name[(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C65H126O6/c1-6-7-8-9-10-11-12-13-14-15-16-19-27-32-37-42-47-52-57-65(68)71-62(59-70-64(67)56-51-46-41-36-31-26-22-21-24-29-34-39-44-49-54-61(4)5)58-69-63(66)55-50-45-40-35-30-25-20-17-18-23-28-33-38-43-48-53-60(2)3/h60-62H,6-59H2,1-5H3/t62-/m1/s1
InChIKeyCESZQNCLMBRAOQ-YEASRJMDSA-N
XLogP21.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds59
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.72
LogP ≤ 521.60
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 [(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate?
The IUPAC name of [(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate (CID 131773317) is [(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate.
What is the SMILES notation for [(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate?
The canonical SMILES for [(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate?
The InChIKey is CESZQNCLMBRAOQ-YEASRJMDSA-N. The full InChI is InChI=1S/C65H126O6/c1-6-7-8-9-10-11-12-13-14-15-16-19-27-32-37-42-47-52-57-65(68)71-62(59-70-64(67)56-51-46-41-36-31-26-22-21-24-29-34-39-44-49-54-61(4)5)58-69-63(66)55-50-45-40-35-30-25-20-17-18-23-28-33-38-43-48-53-60(2)3/h60-62H,6-59H2,1-5H3/t62-/m1/s1.
What are the key properties of [(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate?
[(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate has a molecular weight of 1003.72 g/mol, XLogP of 21.60, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate is sourced from PubChem (CID 131773317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).