[21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate

C54H105NO5 — CID 138124661

IUPAC[21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate
SMILESCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H105NO5/c1-3-5-7-9-11-13-15-23-28-32-36-40-44-48-54(59)60-49-45-41-37-33-29-25-22-20-18-17-19-21-24-27-31-35-39-43-47-53(58)55-51(50-56)52(57)46-42-38-34-30-26-16-14-12-10-8-6-4-2/h42,46,51-52,56-57H,3-41,43-45,47-50H2,1-2H3,(H,55,58)/b46-42+
InChIKeyBBPWRMZCAUTYLA-IFJLIMJSSA-N
MW848.44 g/mol
LogP16.13
Rot. Bonds50

About [21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate

[21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate (PubChem CID 138124661) has the molecular formula C54H105NO5 and a molecular weight of 848.44 g/mol. Its IUPAC name is [21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate.

Molecular Properties

Compound Name[21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate
PubChem CID138124661
Molecular FormulaC54H105NO5
Molecular Weight848.44 g/mol
Exact Mass847.80
IUPAC Name[21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate
SMILESCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H105NO5/c1-3-5-7-9-11-13-15-23-28-32-36-40-44-48-54(59)60-49-45-41-37-33-29-25-22-20-18-17-19-21-24-27-31-35-39-43-47-53(58)55-51(50-56)52(57)46-42-38-34-30-26-16-14-12-10-8-6-4-2/h42,46,51-52,56-57H,3-41,43-45,47-50H2,1-2H3,(H,55,58)/b46-42+
InChIKeyBBPWRMZCAUTYLA-IFJLIMJSSA-N
XLogP16.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.44
LogP ≤ 516.13
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 [21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate?
The IUPAC name of [21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate (CID 138124661) is [21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate.
What is the SMILES notation for [21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate?
The canonical SMILES for [21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate is CCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate?
The InChIKey is BBPWRMZCAUTYLA-IFJLIMJSSA-N. The full InChI is InChI=1S/C54H105NO5/c1-3-5-7-9-11-13-15-23-28-32-36-40-44-48-54(59)60-49-45-41-37-33-29-25-22-20-18-17-19-21-24-27-31-35-39-43-47-53(58)55-51(50-56)52(57)46-42-38-34-30-26-16-14-12-10-8-6-4-2/h42,46,51-52,56-57H,3-41,43-45,47-50H2,1-2H3,(H,55,58)/b46-42+.
What are the key properties of [21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate?
[21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate has a molecular weight of 848.44 g/mol, XLogP of 16.13, 50 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate is sourced from PubChem (CID 138124661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).