[33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate

C70H137NO5 — CID 138283965

IUPAC[33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate
SMILESCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H137NO5/c1-3-5-7-9-11-13-15-16-17-18-31-35-38-41-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-42-39-36-33-30-28-26-24-22-20-19-21-23-25-27-29-32-34-37-40-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-14-12-10-8-6-4-2/h58,62,67-68,72-73H,3-57,59-61,63-66H2,1-2H3,(H,71,74)/b62-58+
InChIKeyVVGSWUFSWLZZDP-KVIBLYMBSA-N
MW1072.87 g/mol
LogP22.37
Rot. Bonds66

About [33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate

[33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate (PubChem CID 138283965) has the molecular formula C70H137NO5 and a molecular weight of 1072.87 g/mol. Its IUPAC name is [33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate.

Molecular Properties

Compound Name[33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate
PubChem CID138283965
Molecular FormulaC70H137NO5
Molecular Weight1072.87 g/mol
Exact Mass1072.05
IUPAC Name[33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate
SMILESCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H137NO5/c1-3-5-7-9-11-13-15-16-17-18-31-35-38-41-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-42-39-36-33-30-28-26-24-22-20-19-21-23-25-27-29-32-34-37-40-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-14-12-10-8-6-4-2/h58,62,67-68,72-73H,3-57,59-61,63-66H2,1-2H3,(H,71,74)/b62-58+
InChIKeyVVGSWUFSWLZZDP-KVIBLYMBSA-N
XLogP22.37
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds66
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.87
LogP ≤ 522.37
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 [33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate 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
[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 [33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate?
The IUPAC name of [33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate (CID 138283965) is [33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate.
What is the SMILES notation for [33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate?
The canonical SMILES for [33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate is CCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate?
The InChIKey is VVGSWUFSWLZZDP-KVIBLYMBSA-N. The full InChI is InChI=1S/C70H137NO5/c1-3-5-7-9-11-13-15-16-17-18-31-35-38-41-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-42-39-36-33-30-28-26-24-22-20-19-21-23-25-27-29-32-34-37-40-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-14-12-10-8-6-4-2/h58,62,67-68,72-73H,3-57,59-61,63-66H2,1-2H3,(H,71,74)/b62-58+.
What are the key properties of [33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate?
[33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate has a molecular weight of 1072.87 g/mol, XLogP of 22.37, 66 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate is sourced from PubChem (CID 138283965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).