[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate

C63H122O6 — CID 131807166

IUPAC[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C63H122O6/c1-5-8-10-12-14-16-18-19-20-21-22-27-30-33-36-40-44-48-52-56-63(66)69-60(57-67-61(64)54-50-46-42-38-17-15-13-11-9-6-2)58-68-62(65)55-51-47-43-39-35-32-29-26-24-23-25-28-31-34-37-41-45-49-53-59(4)7-3/h59-60H,5-58H2,1-4H3/t59?,60-/m0/s1
InChIKeyUPJFYMJLYAJEAH-BJFVPSPVSA-N
MW975.66 g/mol
LogP20.97
Rot. Bonds58

About [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate

[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate (PubChem CID 131807166) has the molecular formula C63H122O6 and a molecular weight of 975.66 g/mol. Its IUPAC name is [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate
PubChem CID131807166
Molecular FormulaC63H122O6
Molecular Weight975.66 g/mol
Exact Mass974.92
IUPAC Name[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C63H122O6/c1-5-8-10-12-14-16-18-19-20-21-22-27-30-33-36-40-44-48-52-56-63(66)69-60(57-67-61(64)54-50-46-42-38-17-15-13-11-9-6-2)58-68-62(65)55-51-47-43-39-35-32-29-26-24-23-25-28-31-34-37-41-45-49-53-59(4)7-3/h59-60H,5-58H2,1-4H3/t59?,60-/m0/s1
InChIKeyUPJFYMJLYAJEAH-BJFVPSPVSA-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'}

Analyze [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
CID 131778253
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131779228
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771605
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
CID 131805461
[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropyl] 18-methylicosanoate
CID 131813658
[(2R)-3-(10-methyldodecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
CID 131805248
[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131779346
[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131814559
[(2S)-3-(10-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] henicosanoate
CID 131774497
[(2S)-1-(12-methyltetradecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771416
[(2S)-2-(10-methyldodecanoyloxy)-3-pentadecanoyloxypropyl] heptadecanoate
CID 131809530
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
CID 131778897

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate (CID 131807166) is [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate?
The InChIKey is UPJFYMJLYAJEAH-BJFVPSPVSA-N. The full InChI is InChI=1S/C63H122O6/c1-5-8-10-12-14-16-18-19-20-21-22-27-30-33-36-40-44-48-52-56-63(66)69-60(57-67-61(64)54-50-46-42-38-17-15-13-11-9-6-2)58-68-62(65)55-51-47-43-39-35-32-29-26-24-23-25-28-31-34-37-41-45-49-53-59(4)7-3/h59-60H,5-58H2,1-4H3/t59?,60-/m0/s1.
What are the key properties of [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate?
[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate 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-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 131807166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).