[36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate

C77H151NO5 — CID 138259442

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

About [36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate

[36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate (PubChem CID 138259442) has the molecular formula C77H151NO5 and a molecular weight of 1171.06 g/mol. Its IUPAC name is [36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate.

Molecular Properties

Compound Name[36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate
PubChem CID138259442
Molecular FormulaC77H151NO5
Molecular Weight1171.06 g/mol
Exact Mass1170.16
IUPAC Name[36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate
SMILESCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H151NO5/c1-3-5-7-9-11-13-15-17-19-38-43-47-51-55-59-63-67-71-77(82)83-72-68-64-60-56-52-48-44-40-37-35-33-31-29-27-25-23-21-22-24-26-28-30-32-34-36-39-42-46-50-54-58-62-66-70-76(81)78-74(73-79)75(80)69-65-61-57-53-49-45-41-20-18-16-14-12-10-8-6-4-2/h65,69,74-75,79-80H,3-64,66-68,70-73H2,1-2H3,(H,78,81)/b69-65+
InChIKeySDOBDNRBGDMMFX-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 [36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate 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
[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 [36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate?
The IUPAC name of [36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate (CID 138259442) is [36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate.
What is the SMILES notation for [36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate?
The canonical SMILES for [36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate is CCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate?
The InChIKey is SDOBDNRBGDMMFX-WOGVOUMSSA-N. The full InChI is InChI=1S/C77H151NO5/c1-3-5-7-9-11-13-15-17-19-38-43-47-51-55-59-63-67-71-77(82)83-72-68-64-60-56-52-48-44-40-37-35-33-31-29-27-25-23-21-22-24-26-28-30-32-34-36-39-42-46-50-54-58-62-66-70-76(81)78-74(73-79)75(80)69-65-61-57-53-49-45-41-20-18-16-14-12-10-8-6-4-2/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 [36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate?
[36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate 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 [36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate is sourced from PubChem (CID 138259442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).