[17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate

C56H109NO5 — CID 138145364

IUPAC[17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate
SMILESCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H109NO5/c1-3-5-7-9-11-13-15-17-19-21-24-28-32-36-40-44-48-54(59)53(52-58)57-55(60)49-45-41-37-33-29-25-22-23-27-31-35-39-43-47-51-62-56(61)50-46-42-38-34-30-26-20-18-16-14-12-10-8-6-4-2/h44,48,53-54,58-59H,3-43,45-47,49-52H2,1-2H3,(H,57,60)/b48-44+
InChIKeyDNLYONDEOPBRBJ-OLJFJFLZSA-N
MW876.49 g/mol
LogP16.91
Rot. Bonds52

About [17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate

[17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate (PubChem CID 138145364) has the molecular formula C56H109NO5 and a molecular weight of 876.49 g/mol. Its IUPAC name is [17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate.

Molecular Properties

Compound Name[17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate
PubChem CID138145364
Molecular FormulaC56H109NO5
Molecular Weight876.49 g/mol
Exact Mass875.83
IUPAC Name[17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate
SMILESCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H109NO5/c1-3-5-7-9-11-13-15-17-19-21-24-28-32-36-40-44-48-54(59)53(52-58)57-55(60)49-45-41-37-33-29-25-22-23-27-31-35-39-43-47-51-62-56(61)50-46-42-38-34-30-26-20-18-16-14-12-10-8-6-4-2/h44,48,53-54,58-59H,3-43,45-47,49-52H2,1-2H3,(H,57,60)/b48-44+
InChIKeyDNLYONDEOPBRBJ-OLJFJFLZSA-N
XLogP16.91
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds52
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.49
LogP ≤ 516.91
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'}

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Launch Full Analysis

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 [17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate?
The IUPAC name of [17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate (CID 138145364) is [17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate.
What is the SMILES notation for [17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate?
The canonical SMILES for [17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate is CCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate?
The InChIKey is DNLYONDEOPBRBJ-OLJFJFLZSA-N. The full InChI is InChI=1S/C56H109NO5/c1-3-5-7-9-11-13-15-17-19-21-24-28-32-36-40-44-48-54(59)53(52-58)57-55(60)49-45-41-37-33-29-25-22-23-27-31-35-39-43-47-51-62-56(61)50-46-42-38-34-30-26-20-18-16-14-12-10-8-6-4-2/h44,48,53-54,58-59H,3-43,45-47,49-52H2,1-2H3,(H,57,60)/b48-44+.
What are the key properties of [17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate?
[17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate has a molecular weight of 876.49 g/mol, XLogP of 16.91, 52 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-17-oxoheptadecyl] octadecanoate is sourced from PubChem (CID 138145364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).