[24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate

C59H115NO5 — CID 138179624

IUPAC[24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate
SMILESCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H115NO5/c1-3-5-7-9-11-13-15-16-17-26-29-33-37-41-45-49-53-59(64)65-54-50-46-42-38-34-30-27-24-22-20-18-19-21-23-25-28-32-36-40-44-48-52-58(63)60-56(55-61)57(62)51-47-43-39-35-31-14-12-10-8-6-4-2/h47,51,56-57,61-62H,3-46,48-50,52-55H2,1-2H3,(H,60,63)/b51-47+
InChIKeyIQBHBFFCABLHCM-SBTUKGQASA-N
MW918.57 g/mol
LogP18.08
Rot. Bonds55

About [24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate

[24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate (PubChem CID 138179624) has the molecular formula C59H115NO5 and a molecular weight of 918.57 g/mol. Its IUPAC name is [24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate.

Molecular Properties

Compound Name[24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate
PubChem CID138179624
Molecular FormulaC59H115NO5
Molecular Weight918.57 g/mol
Exact Mass917.88
IUPAC Name[24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate
SMILESCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H115NO5/c1-3-5-7-9-11-13-15-16-17-26-29-33-37-41-45-49-53-59(64)65-54-50-46-42-38-34-30-27-24-22-20-18-19-21-23-25-28-32-36-40-44-48-52-58(63)60-56(55-61)57(62)51-47-43-39-35-31-14-12-10-8-6-4-2/h47,51,56-57,61-62H,3-46,48-50,52-55H2,1-2H3,(H,60,63)/b51-47+
InChIKeyIQBHBFFCABLHCM-SBTUKGQASA-N
XLogP18.08
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds55
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.57
LogP ≤ 518.08
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 [24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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 [24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate?
The IUPAC name of [24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate (CID 138179624) is [24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate.
What is the SMILES notation for [24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate?
The canonical SMILES for [24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate is CCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate?
The InChIKey is IQBHBFFCABLHCM-SBTUKGQASA-N. The full InChI is InChI=1S/C59H115NO5/c1-3-5-7-9-11-13-15-16-17-26-29-33-37-41-45-49-53-59(64)65-54-50-46-42-38-34-30-27-24-22-20-18-19-21-23-25-28-32-36-40-44-48-52-58(63)60-56(55-61)57(62)51-47-43-39-35-31-14-12-10-8-6-4-2/h47,51,56-57,61-62H,3-46,48-50,52-55H2,1-2H3,(H,60,63)/b51-47+.
What are the key properties of [24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate?
[24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate has a molecular weight of 918.57 g/mol, XLogP of 18.08, 55 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate is sourced from PubChem (CID 138179624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).