[40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate

C77H151NO5 — CID 138231042

IUPAC[40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C77H151NO5/c1-3-5-7-9-11-13-15-17-18-42-46-49-53-57-61-65-69-75(80)74(73-79)78-76(81)70-66-62-58-54-50-47-43-40-38-36-34-32-30-28-26-24-22-20-19-21-23-25-27-29-31-33-35-37-39-41-44-48-52-56-60-64-68-72-83-77(82)71-67-63-59-55-51-45-16-14-12-10-8-6-4-2/h65,69,74-75,79-80H,3-64,66-68,70-73H2,1-2H3,(H,78,81)/b69-65+
InChIKeyOTYIKKFASGLPLG-WOGVOUMSSA-N
MW1171.06 g/mol
LogP25.10
Rot. Bonds73

About [40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate

[40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate (PubChem CID 138231042) has the molecular formula C77H151NO5 and a molecular weight of 1171.06 g/mol. Its IUPAC name is [40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate.

Molecular Properties

Compound Name[40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate
PubChem CID138231042
Molecular FormulaC77H151NO5
Molecular Weight1171.06 g/mol
Exact Mass1170.16
IUPAC Name[40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C77H151NO5/c1-3-5-7-9-11-13-15-17-18-42-46-49-53-57-61-65-69-75(80)74(73-79)78-76(81)70-66-62-58-54-50-47-43-40-38-36-34-32-30-28-26-24-22-20-19-21-23-25-27-29-31-33-35-37-39-41-44-48-52-56-60-64-68-72-83-77(82)71-67-63-59-55-51-45-16-14-12-10-8-6-4-2/h65,69,74-75,79-80H,3-64,66-68,70-73H2,1-2H3,(H,78,81)/b69-65+
InChIKeyOTYIKKFASGLPLG-WOGVOUMSSA-N
XLogP25.10
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds73
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.06
LogP ≤ 525.10
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 [40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate with MolForge

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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
[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 [40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate?
The IUPAC name of [40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate (CID 138231042) is [40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate.
What is the SMILES notation for [40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate?
The canonical SMILES for [40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate is CCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate?
The InChIKey is OTYIKKFASGLPLG-WOGVOUMSSA-N. The full InChI is InChI=1S/C77H151NO5/c1-3-5-7-9-11-13-15-17-18-42-46-49-53-57-61-65-69-75(80)74(73-79)78-76(81)70-66-62-58-54-50-47-43-40-38-36-34-32-30-28-26-24-22-20-19-21-23-25-27-29-31-33-35-37-39-41-44-48-52-56-60-64-68-72-83-77(82)71-67-63-59-55-51-45-16-14-12-10-8-6-4-2/h65,69,74-75,79-80H,3-64,66-68,70-73H2,1-2H3,(H,78,81)/b69-65+.
What are the key properties of [40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate?
[40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate has a molecular weight of 1171.06 g/mol, XLogP of 25.10, 73 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate is sourced from PubChem (CID 138231042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).