[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate

C57H111NO4 — CID 118701791

IUPAC[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C57H111NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-52-57(61)62-53-54(55(59)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2)58-56(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3/h47,50,54-55,59H,4-46,48-49,51-53H2,1-3H3,(H,58,60)/b50-47+/t54-,55+/m0/s1
InChIKeyVDEUNQJVXZQLQQ-ZBCOYICFSA-N
MW874.52 g/mol
LogP18.33
Rot. Bonds52

About [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate

[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate (PubChem CID 118701791) has the molecular formula C57H111NO4 and a molecular weight of 874.52 g/mol. Its IUPAC name is [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate.

Molecular Properties

Compound Name[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
PubChem CID118701791
Molecular FormulaC57H111NO4
Molecular Weight874.52 g/mol
Exact Mass873.85
IUPAC Name[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C57H111NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-52-57(61)62-53-54(55(59)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2)58-56(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3/h47,50,54-55,59H,4-46,48-49,51-53H2,1-3H3,(H,58,60)/b50-47+/t54-,55+/m0/s1
InChIKeyVDEUNQJVXZQLQQ-ZBCOYICFSA-N
XLogP18.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.52
LogP ≤ 518.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate with MolForge

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Launch Full Analysis

Related Compounds

4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate
CID 163304548
N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
CID 54102767
1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate
CID 155105389
[34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate
CID 138274601
[14-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-14-oxotetradecyl] docosanoate
CID 138138733
[15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate
CID 138134727
[28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate
CID 138237920
[27-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-27-oxoheptacosyl] heptadecanoate
CID 138191081
[35-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-35-oxopentatriacontyl] tetradecanoate
CID 138150876
[26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate
CID 138117330
[21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate
CID 138124661
[14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate
CID 138208566

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate?
The IUPAC name of [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate (CID 118701791) is [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate.
What is the SMILES notation for [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate?
The canonical SMILES for [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate?
The InChIKey is VDEUNQJVXZQLQQ-ZBCOYICFSA-N. The full InChI is InChI=1S/C57H111NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-52-57(61)62-53-54(55(59)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2)58-56(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3/h47,50,54-55,59H,4-46,48-49,51-53H2,1-3H3,(H,58,60)/b50-47+/t54-,55+/m0/s1.
What are the key properties of [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate?
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate has a molecular weight of 874.52 g/mol, XLogP of 18.33, 52 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate is sourced from PubChem (CID 118701791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).