[(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate

C58H112O6 — CID 131808891

IUPAC[(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O6/c1-6-7-8-9-10-11-12-13-14-18-21-24-27-33-38-43-48-56(59)62-51-55(52-63-57(60)49-44-39-34-30-29-32-37-42-47-54(4)5)64-58(61)50-45-40-35-28-25-22-19-16-15-17-20-23-26-31-36-41-46-53(2)3/h53-55H,6-52H2,1-5H3/t55-/m1/s1
InChIKeyBOHYUBNSJIQGOB-KZRJWCEASA-N
MW905.53 g/mol
LogP18.87
Rot. Bonds52

About [(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate

[(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate (PubChem CID 131808891) has the molecular formula C58H112O6 and a molecular weight of 905.53 g/mol. Its IUPAC name is [(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate.

Molecular Properties

Compound Name[(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate
PubChem CID131808891
Molecular FormulaC58H112O6
Molecular Weight905.53 g/mol
Exact Mass904.85
IUPAC Name[(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O6/c1-6-7-8-9-10-11-12-13-14-18-21-24-27-33-38-43-48-56(59)62-51-55(52-63-57(60)49-44-39-34-30-29-32-37-42-47-54(4)5)64-58(61)50-45-40-35-28-25-22-19-16-15-17-20-23-26-31-36-41-46-53(2)3/h53-55H,6-52H2,1-5H3/t55-/m1/s1
InChIKeyBOHYUBNSJIQGOB-KZRJWCEASA-N
XLogP18.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.53
LogP ≤ 518.87
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-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate?
The IUPAC name of [(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate (CID 131808891) is [(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate.
What is the SMILES notation for [(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate?
The canonical SMILES for [(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate?
The InChIKey is BOHYUBNSJIQGOB-KZRJWCEASA-N. The full InChI is InChI=1S/C58H112O6/c1-6-7-8-9-10-11-12-13-14-18-21-24-27-33-38-43-48-56(59)62-51-55(52-63-57(60)49-44-39-34-30-29-32-37-42-47-54(4)5)64-58(61)50-45-40-35-28-25-22-19-16-15-17-20-23-26-31-36-41-46-53(2)3/h53-55H,6-52H2,1-5H3/t55-/m1/s1.
What are the key properties of [(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate?
[(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate has a molecular weight of 905.53 g/mol, XLogP of 18.87, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 131808891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).