[(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate

C60H116O6 — CID 131818713

IUPAC[(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C60H116O6/c1-54(2)46-40-34-28-22-16-10-7-8-12-21-27-33-39-45-51-60(63)66-57(53-65-59(62)50-44-38-32-26-20-15-14-18-24-30-36-42-48-56(5)6)52-64-58(61)49-43-37-31-25-19-13-9-11-17-23-29-35-41-47-55(3)4/h54-57H,7-53H2,1-6H3/t57-/m0/s1
InChIKeyIKLACCJXSDAFPZ-SMWREMLRSA-N
MW933.58 g/mol
LogP19.51
Rot. Bonds53

About [(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate

[(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate (PubChem CID 131818713) has the molecular formula C60H116O6 and a molecular weight of 933.58 g/mol. Its IUPAC name is [(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate.

Molecular Properties

Compound Name[(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate
PubChem CID131818713
Molecular FormulaC60H116O6
Molecular Weight933.58 g/mol
Exact Mass932.88
IUPAC Name[(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C60H116O6/c1-54(2)46-40-34-28-22-16-10-7-8-12-21-27-33-39-45-51-60(63)66-57(53-65-59(62)50-44-38-32-26-20-15-14-18-24-30-36-42-48-56(5)6)52-64-58(61)49-43-37-31-25-19-13-9-11-17-23-29-35-41-47-55(3)4/h54-57H,7-53H2,1-6H3/t57-/m0/s1
InChIKeyIKLACCJXSDAFPZ-SMWREMLRSA-N
XLogP19.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.58
LogP ≤ 519.51
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

[(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate
CID 131807965
[(2S)-2-(11-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131775617
[(2S)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 16-methylheptadecanoate
CID 131816171
[(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131811329
[(2R)-3-(14-methylpentadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 20-methylhenicosanoate
CID 131811846
[(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate
CID 131812046
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131812252
[(2R)-2-(16-methylheptadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131808388
[(2S)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 20-methylhenicosanoate
CID 131776036
[(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815649
[(2R)-1-(15-methylhexadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815685
[(2S)-3-(15-methylhexadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate
CID 131771274

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate?
The IUPAC name of [(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate (CID 131818713) is [(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate.
What is the SMILES notation for [(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate?
The canonical SMILES for [(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate is CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate?
The InChIKey is IKLACCJXSDAFPZ-SMWREMLRSA-N. The full InChI is InChI=1S/C60H116O6/c1-54(2)46-40-34-28-22-16-10-7-8-12-21-27-33-39-45-51-60(63)66-57(53-65-59(62)50-44-38-32-26-20-15-14-18-24-30-36-42-48-56(5)6)52-64-58(61)49-43-37-31-25-19-13-9-11-17-23-29-35-41-47-55(3)4/h54-57H,7-53H2,1-6H3/t57-/m0/s1.
What are the key properties of [(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate?
[(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate has a molecular weight of 933.58 g/mol, XLogP of 19.51, 53 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-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 131818713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).