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

C60H117NO5 — CID 138194372

IUPAC[17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H117NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-38-42-46-50-54-60(65)66-55-51-47-43-39-35-31-27-26-29-33-37-41-45-49-53-59(64)61-57(56-62)58(63)52-48-44-40-36-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h48,52,57-58,62-63H,3-47,49-51,53-56H2,1-2H3,(H,61,64)/b52-48+
InChIKeyKJUZPWUKBMZYAY-QBLKYSPJSA-N
MW932.60 g/mol
LogP18.47
Rot. Bonds56

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

[17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate (PubChem CID 138194372) has the molecular formula C60H117NO5 and a molecular weight of 932.60 g/mol. Its IUPAC name is [17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate.

Molecular Properties

Compound Name[17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate
PubChem CID138194372
Molecular FormulaC60H117NO5
Molecular Weight932.60 g/mol
Exact Mass931.89
IUPAC Name[17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H117NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-38-42-46-50-54-60(65)66-55-51-47-43-39-35-31-27-26-29-33-37-41-45-49-53-59(64)61-57(56-62)58(63)52-48-44-40-36-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h48,52,57-58,62-63H,3-47,49-51,53-56H2,1-2H3,(H,61,64)/b52-48+
InChIKeyKJUZPWUKBMZYAY-QBLKYSPJSA-N
XLogP18.47
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds56
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.60
LogP ≤ 518.47
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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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
[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
[34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate
CID 138236303

Frequently Asked Questions

What is the IUPAC name of [17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate?
The IUPAC name of [17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate (CID 138194372) is [17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate.
What is the SMILES notation for [17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate?
The canonical SMILES for [17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate is CCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate?
The InChIKey is KJUZPWUKBMZYAY-QBLKYSPJSA-N. The full InChI is InChI=1S/C60H117NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-38-42-46-50-54-60(65)66-55-51-47-43-39-35-31-27-26-29-33-37-41-45-49-53-59(64)61-57(56-62)58(63)52-48-44-40-36-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h48,52,57-58,62-63H,3-47,49-51,53-56H2,1-2H3,(H,61,64)/b52-48+.
What are the key properties of [17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate?
[17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate has a molecular weight of 932.60 g/mol, XLogP of 18.47, 56 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate is sourced from PubChem (CID 138194372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).