[26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate

C69H135NO5 — CID 138117330

IUPAC[26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H135NO5/c1-3-5-7-9-11-13-15-17-19-21-31-35-39-43-47-51-55-59-63-69(74)75-64-60-56-52-48-44-40-36-32-28-26-24-22-23-25-27-30-34-38-42-46-50-54-58-62-68(73)70-66(65-71)67(72)61-57-53-49-45-41-37-33-29-20-18-16-14-12-10-8-6-4-2/h57,61,66-67,71-72H,3-56,58-60,62-65H2,1-2H3,(H,70,73)/b61-57+
InChIKeyAEQVTFYVQPZILM-BPNBOMFZSA-N
MW1058.84 g/mol
LogP21.98
Rot. Bonds65

About [26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate

[26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate (PubChem CID 138117330) has the molecular formula C69H135NO5 and a molecular weight of 1058.84 g/mol. Its IUPAC name is [26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate.

Molecular Properties

Compound Name[26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate
PubChem CID138117330
Molecular FormulaC69H135NO5
Molecular Weight1058.84 g/mol
Exact Mass1058.03
IUPAC Name[26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H135NO5/c1-3-5-7-9-11-13-15-17-19-21-31-35-39-43-47-51-55-59-63-69(74)75-64-60-56-52-48-44-40-36-32-28-26-24-22-23-25-27-30-34-38-42-46-50-54-58-62-68(73)70-66(65-71)67(72)61-57-53-49-45-41-37-33-29-20-18-16-14-12-10-8-6-4-2/h57,61,66-67,71-72H,3-56,58-60,62-65H2,1-2H3,(H,70,73)/b61-57+
InChIKeyAEQVTFYVQPZILM-BPNBOMFZSA-N
XLogP21.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds65
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.84
LogP ≤ 521.98
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 [26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate with MolForge

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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 [26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate?
The IUPAC name of [26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate (CID 138117330) is [26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate.
What is the SMILES notation for [26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate?
The canonical SMILES for [26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate is CCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate?
The InChIKey is AEQVTFYVQPZILM-BPNBOMFZSA-N. The full InChI is InChI=1S/C69H135NO5/c1-3-5-7-9-11-13-15-17-19-21-31-35-39-43-47-51-55-59-63-69(74)75-64-60-56-52-48-44-40-36-32-28-26-24-22-23-25-27-30-34-38-42-46-50-54-58-62-68(73)70-66(65-71)67(72)61-57-53-49-45-41-37-33-29-20-18-16-14-12-10-8-6-4-2/h57,61,66-67,71-72H,3-56,58-60,62-65H2,1-2H3,(H,70,73)/b61-57+.
What are the key properties of [26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate?
[26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate has a molecular weight of 1058.84 g/mol, XLogP of 21.98, 65 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate is sourced from PubChem (CID 138117330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).