[26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate

C70H137NO5 — CID 138288377

IUPAC[26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C70H137NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-27-30-33-36-39-43-46-50-54-58-62-68(73)67(66-72)71-69(74)63-59-55-51-47-44-40-37-34-31-28-25-23-26-29-32-35-38-41-45-49-53-57-61-65-76-70(75)64-60-56-52-48-42-14-12-10-8-6-4-2/h58,62,67-68,72-73H,3-57,59-61,63-66H2,1-2H3,(H,71,74)/b62-58+
InChIKeyWIXRDPAGARZNER-KVIBLYMBSA-N
MW1072.87 g/mol
LogP22.37
Rot. Bonds66

About [26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate

[26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate (PubChem CID 138288377) has the molecular formula C70H137NO5 and a molecular weight of 1072.87 g/mol. Its IUPAC name is [26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate.

Molecular Properties

Compound Name[26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate
PubChem CID138288377
Molecular FormulaC70H137NO5
Molecular Weight1072.87 g/mol
Exact Mass1072.05
IUPAC Name[26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C70H137NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-27-30-33-36-39-43-46-50-54-58-62-68(73)67(66-72)71-69(74)63-59-55-51-47-44-40-37-34-31-28-25-23-26-29-32-35-38-41-45-49-53-57-61-65-76-70(75)64-60-56-52-48-42-14-12-10-8-6-4-2/h58,62,67-68,72-73H,3-57,59-61,63-66H2,1-2H3,(H,71,74)/b62-58+
InChIKeyWIXRDPAGARZNER-KVIBLYMBSA-N
XLogP22.37
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds66
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.87
LogP ≤ 522.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate with MolForge

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Related Compounds

[34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate
CID 138296289
[36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate
CID 138194034
[17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate
CID 138194372
[40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate
CID 138231042
[18-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-18-oxooctadecyl] heptadecanoate
CID 138226978
[13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate
CID 138177670
[33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate
CID 138283965
[16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate
CID 138257224
[14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate
CID 138132011
[23-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-23-oxotricosyl] pentadecanoate
CID 138183694
[30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate
CID 138225069
[32-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-32-oxodotriacontyl] tetradecanoate
CID 138218795

Frequently Asked Questions

What is the IUPAC name of [26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate?
The IUPAC name of [26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate (CID 138288377) is [26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate.
What is the SMILES notation for [26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate?
The canonical SMILES for [26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate is CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate?
The InChIKey is WIXRDPAGARZNER-KVIBLYMBSA-N. The full InChI is InChI=1S/C70H137NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-27-30-33-36-39-43-46-50-54-58-62-68(73)67(66-72)71-69(74)63-59-55-51-47-44-40-37-34-31-28-25-23-26-29-32-35-38-41-45-49-53-57-61-65-76-70(75)64-60-56-52-48-42-14-12-10-8-6-4-2/h58,62,67-68,72-73H,3-57,59-61,63-66H2,1-2H3,(H,71,74)/b62-58+.
What are the key properties of [26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate?
[26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate has a molecular weight of 1072.87 g/mol, XLogP of 22.37, 66 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [26-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-26-oxohexacosyl] tetradecanoate is sourced from PubChem (CID 138288377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).