[(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate

C63H122O6 — CID 131770489

IUPAC[(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C63H122O6/c1-5-7-9-11-13-15-17-19-21-23-27-32-36-40-44-48-52-56-63(66)69-60(57-67-61(64)54-50-46-42-38-34-30-26-22-20-18-16-14-12-10-8-6-2)58-68-62(65)55-51-47-43-39-35-31-28-24-25-29-33-37-41-45-49-53-59(3)4/h59-60H,5-58H2,1-4H3/t60-/m0/s1
InChIKeyKABHUIQJABCMKN-WDLSKMLESA-N
MW975.66 g/mol
LogP20.97
Rot. Bonds58

About [(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate

[(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate (PubChem CID 131770489) has the molecular formula C63H122O6 and a molecular weight of 975.66 g/mol. Its IUPAC name is [(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate.

Molecular Properties

Compound Name[(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate
PubChem CID131770489
Molecular FormulaC63H122O6
Molecular Weight975.66 g/mol
Exact Mass974.92
IUPAC Name[(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C63H122O6/c1-5-7-9-11-13-15-17-19-21-23-27-32-36-40-44-48-52-56-63(66)69-60(57-67-61(64)54-50-46-42-38-34-30-26-22-20-18-16-14-12-10-8-6-2)58-68-62(65)55-51-47-43-39-35-31-28-24-25-29-33-37-41-45-49-53-59(3)4/h59-60H,5-58H2,1-4H3/t60-/m0/s1
InChIKeyKABHUIQJABCMKN-WDLSKMLESA-N
XLogP20.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.66
LogP ≤ 520.97
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate?
The IUPAC name of [(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate (CID 131770489) is [(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate.
What is the SMILES notation for [(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate?
The canonical SMILES for [(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate?
The InChIKey is KABHUIQJABCMKN-WDLSKMLESA-N. The full InChI is InChI=1S/C63H122O6/c1-5-7-9-11-13-15-17-19-21-23-27-32-36-40-44-48-52-56-63(66)69-60(57-67-61(64)54-50-46-42-38-34-30-26-22-20-18-16-14-12-10-8-6-2)58-68-62(65)55-51-47-43-39-35-31-28-24-25-29-33-37-41-45-49-53-59(3)4/h59-60H,5-58H2,1-4H3/t60-/m0/s1.
What are the key properties of [(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate?
[(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate has a molecular weight of 975.66 g/mol, XLogP of 20.97, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate is sourced from PubChem (CID 131770489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).