[15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate

C58H113NO5 — CID 138134727

IUPAC[15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C58H113NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-30-34-38-42-46-50-56(61)55(54-60)59-57(62)51-47-43-39-35-31-28-29-33-37-41-45-49-53-64-58(63)52-48-44-40-36-32-27-18-16-14-12-10-8-6-4-2/h46,50,55-56,60-61H,3-45,47-49,51-54H2,1-2H3,(H,59,62)/b50-46+
InChIKeyCGRPTQQYFRHWEY-DTXUWMCOSA-N
MW904.54 g/mol
LogP17.69
Rot. Bonds54

About [15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate

[15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate (PubChem CID 138134727) has the molecular formula C58H113NO5 and a molecular weight of 904.54 g/mol. Its IUPAC name is [15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate.

Molecular Properties

Compound Name[15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate
PubChem CID138134727
Molecular FormulaC58H113NO5
Molecular Weight904.54 g/mol
Exact Mass903.86
IUPAC Name[15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C58H113NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-30-34-38-42-46-50-56(61)55(54-60)59-57(62)51-47-43-39-35-31-28-29-33-37-41-45-49-53-64-58(63)52-48-44-40-36-32-27-18-16-14-12-10-8-6-4-2/h46,50,55-56,60-61H,3-45,47-49,51-54H2,1-2H3,(H,59,62)/b50-46+
InChIKeyCGRPTQQYFRHWEY-DTXUWMCOSA-N
XLogP17.69
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds54
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.54
LogP ≤ 517.69
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 [15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate?
The IUPAC name of [15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate (CID 138134727) is [15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate.
What is the SMILES notation for [15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate?
The canonical SMILES for [15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate is CCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate?
The InChIKey is CGRPTQQYFRHWEY-DTXUWMCOSA-N. The full InChI is InChI=1S/C58H113NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-30-34-38-42-46-50-56(61)55(54-60)59-57(62)51-47-43-39-35-31-28-29-33-37-41-45-49-53-64-58(63)52-48-44-40-36-32-27-18-16-14-12-10-8-6-4-2/h46,50,55-56,60-61H,3-45,47-49,51-54H2,1-2H3,(H,59,62)/b50-46+.
What are the key properties of [15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate?
[15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate has a molecular weight of 904.54 g/mol, XLogP of 17.69, 54 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate is sourced from PubChem (CID 138134727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).