N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide

C51H101NO4 — CID 171119508

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C51H101NO4/c1-2-3-4-5-6-7-8-27-30-33-36-39-42-45-50(55)49(48-54)52-51(56)46-43-40-37-34-31-28-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-29-32-35-38-41-44-47-53/h42,45,49-50,53-55H,2-41,43-44,46-48H2,1H3,(H,52,56)/b45-42+/t49-,50+/m0/s1
InChIKeyVSXBLHQVVDSYFJ-CWEFCRPCSA-N
MW792.37 g/mol
LogP15.17
Rot. Bonds48

About N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide (PubChem CID 171119508) has the molecular formula C51H101NO4 and a molecular weight of 792.37 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide
PubChem CID171119508
Molecular FormulaC51H101NO4
Molecular Weight792.37 g/mol
Exact Mass791.77
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C51H101NO4/c1-2-3-4-5-6-7-8-27-30-33-36-39-42-45-50(55)49(48-54)52-51(56)46-43-40-37-34-31-28-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-29-32-35-38-41-44-47-53/h42,45,49-50,53-55H,2-41,43-44,46-48H2,1H3,(H,52,56)/b45-42+/t49-,50+/m0/s1
InChIKeyVSXBLHQVVDSYFJ-CWEFCRPCSA-N
XLogP15.17
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.37
LogP ≤ 515.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide
CID 138281491
N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 134784421
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
CID 138297744
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotriacontanamide
CID 138274464
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 138313880
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosanamide
CID 59982723
N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CID 171405887
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]heptacosanamide
CID 138262706
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
CID 138264538

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide (CID 171119508) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide?
The InChIKey is VSXBLHQVVDSYFJ-CWEFCRPCSA-N. The full InChI is InChI=1S/C51H101NO4/c1-2-3-4-5-6-7-8-27-30-33-36-39-42-45-50(55)49(48-54)52-51(56)46-43-40-37-34-31-28-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-29-32-35-38-41-44-47-53/h42,45,49-50,53-55H,2-41,43-44,46-48H2,1H3,(H,52,56)/b45-42+/t49-,50+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide has a molecular weight of 792.37 g/mol, XLogP of 15.17, 48 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide is sourced from PubChem (CID 171119508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).