[42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate

C79H155NO5 — CID 138312020

IUPAC[42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate
SMILESCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C79H155NO5/c1-3-5-7-9-11-13-15-17-44-47-51-55-59-63-67-71-77(82)76(75-81)80-78(83)72-68-64-60-56-52-48-45-42-40-38-36-34-32-30-28-26-24-22-20-19-21-23-25-27-29-31-33-35-37-39-41-43-46-50-54-58-62-66-70-74-85-79(84)73-69-65-61-57-53-49-18-16-14-12-10-8-6-4-2/h67,71,76-77,81-82H,3-66,68-70,72-75H2,1-2H3,(H,80,83)/b71-67+
InChIKeyZERDHEFMKCPAHH-PYWZPIOCSA-N
MW1199.11 g/mol
LogP25.88
Rot. Bonds75

About [42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate

[42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate (PubChem CID 138312020) has the molecular formula C79H155NO5 and a molecular weight of 1199.11 g/mol. Its IUPAC name is [42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate.

Molecular Properties

Compound Name[42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate
PubChem CID138312020
Molecular FormulaC79H155NO5
Molecular Weight1199.11 g/mol
Exact Mass1198.19
IUPAC Name[42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate
SMILESCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C79H155NO5/c1-3-5-7-9-11-13-15-17-44-47-51-55-59-63-67-71-77(82)76(75-81)80-78(83)72-68-64-60-56-52-48-45-42-40-38-36-34-32-30-28-26-24-22-20-19-21-23-25-27-29-31-33-35-37-39-41-43-46-50-54-58-62-66-70-74-85-79(84)73-69-65-61-57-53-49-18-16-14-12-10-8-6-4-2/h67,71,76-77,81-82H,3-66,68-70,72-75H2,1-2H3,(H,80,83)/b71-67+
InChIKeyZERDHEFMKCPAHH-PYWZPIOCSA-N
XLogP25.88
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds75
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.11
LogP ≤ 525.88
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
[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 [42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate?
The IUPAC name of [42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate (CID 138312020) is [42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate.
What is the SMILES notation for [42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate?
The canonical SMILES for [42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate is CCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate?
The InChIKey is ZERDHEFMKCPAHH-PYWZPIOCSA-N. The full InChI is InChI=1S/C79H155NO5/c1-3-5-7-9-11-13-15-17-44-47-51-55-59-63-67-71-77(82)76(75-81)80-78(83)72-68-64-60-56-52-48-45-42-40-38-36-34-32-30-28-26-24-22-20-19-21-23-25-27-29-31-33-35-37-39-41-43-46-50-54-58-62-66-70-74-85-79(84)73-69-65-61-57-53-49-18-16-14-12-10-8-6-4-2/h67,71,76-77,81-82H,3-66,68-70,72-75H2,1-2H3,(H,80,83)/b71-67+.
What are the key properties of [42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate?
[42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate has a molecular weight of 1199.11 g/mol, XLogP of 25.88, 75 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [42-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-42-oxodotetracontyl] heptadecanoate is sourced from PubChem (CID 138312020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).