N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide

C70H137NO3 — CID 57306980

IUPACN-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC[C@@H](O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C70H137NO3/c1-3-5-7-9-11-13-15-17-19-20-30-33-36-40-43-47-51-55-59-63-68(72)64-60-56-52-48-44-41-37-34-31-28-26-24-22-21-23-25-27-29-32-35-38-42-46-50-54-58-62-66-70(74)71-67-69(73)65-61-57-53-49-45-39-18-16-14-12-10-8-6-4-2/h17,19,69,73H,3-16,18,20-67H2,1-2H3,(H,71,74)/t69-/m0/s1
InChIKeyJUVKRSDVTJDAEI-FTTSIFSKSA-N
MW1040.87 g/mol
LogP23.81
Rot. Bonds66

About N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide

N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide (PubChem CID 57306980) has the molecular formula C70H137NO3 and a molecular weight of 1040.87 g/mol. Its IUPAC name is N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide
PubChem CID57306980
Molecular FormulaC70H137NO3
Molecular Weight1040.87 g/mol
Exact Mass1040.06
IUPAC NameN-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC[C@@H](O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C70H137NO3/c1-3-5-7-9-11-13-15-17-19-20-30-33-36-40-43-47-51-55-59-63-68(72)64-60-56-52-48-44-41-37-34-31-28-26-24-22-21-23-25-27-29-32-35-38-42-46-50-54-58-62-66-70(74)71-67-69(73)65-61-57-53-49-45-39-18-16-14-12-10-8-6-4-2/h17,19,69,73H,3-16,18,20-67H2,1-2H3,(H,71,74)/t69-/m0/s1
InChIKeyJUVKRSDVTJDAEI-FTTSIFSKSA-N
XLogP23.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds66
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.87
LogP ≤ 523.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide
CID 54094491
N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide
CID 54549112
12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide
CID 54253409
12-hydroxy-N-(2-hydroxyhexyl)octadecanamide
CID 22735081
(Z)-N-(2,3-dihydroxypropyl)docos-13-enamide
CID 53321377
(12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide
CID 54105430
(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
CID 158497587
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
N-[(2R)-2-hydroxyhexyl]-3-oxododecanamide
CID 167271048
(9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide
CID 135070978
(12R)-12-hydroxy-N-propyloctadec-9-enamide
CID 54296385
(E)-triacont-15-ene-8,23-dione
CID 11849500

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide?
The IUPAC name of N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide (CID 57306980) is N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide.
What is the SMILES notation for N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide?
The canonical SMILES for N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide is CCCCCCCCC=CCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC[C@@H](O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide?
The InChIKey is JUVKRSDVTJDAEI-FTTSIFSKSA-N. The full InChI is InChI=1S/C70H137NO3/c1-3-5-7-9-11-13-15-17-19-20-30-33-36-40-43-47-51-55-59-63-68(72)64-60-56-52-48-44-41-37-34-31-28-26-24-22-21-23-25-27-29-32-35-38-42-46-50-54-58-62-66-70(74)71-67-69(73)65-61-57-53-49-45-39-18-16-14-12-10-8-6-4-2/h17,19,69,73H,3-16,18,20-67H2,1-2H3,(H,71,74)/t69-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide?
N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide has a molecular weight of 1040.87 g/mol, XLogP of 23.81, 66 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide is sourced from PubChem (CID 57306980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).