N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide

C46H91NO4 — CID 171119575

IUPACN-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/[C@H](O)CCCCCCCCCCCC
InChIInChI=1S/C46H91NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-46(51)47-44(42-48)45(50)41-40-43(49)38-36-34-32-30-14-12-10-8-6-4-2/h40-41,43-45,48-50H,3-39,42H2,1-2H3,(H,47,51)/b41-40+/t43-,44+,45-/m1/s1
InChIKeyPVOQHPZMQZVKHG-ODYUCTIXSA-N
MW722.24 g/mol
LogP13.22
Rot. Bonds42

About N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide

N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide (PubChem CID 171119575) has the molecular formula C46H91NO4 and a molecular weight of 722.24 g/mol. Its IUPAC name is N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide
PubChem CID171119575
Molecular FormulaC46H91NO4
Molecular Weight722.24 g/mol
Exact Mass721.69
IUPAC NameN-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/[C@H](O)CCCCCCCCCCCC
InChIInChI=1S/C46H91NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-46(51)47-44(42-48)45(50)41-40-43(49)38-36-34-32-30-14-12-10-8-6-4-2/h40-41,43-45,48-50H,3-39,42H2,1-2H3,(H,47,51)/b41-40+/t43-,44+,45-/m1/s1
InChIKeyPVOQHPZMQZVKHG-ODYUCTIXSA-N
XLogP13.22
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.24
LogP ≤ 513.22
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'}

Analyze N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide
CID 171119499
2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]heptacosanamide
CID 171119572
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]heptacosanamide
CID 138262706
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
CID 138264538
N-[(E,2S,3R)-1,3-dihydroxynonadec-4-en-2-yl]nonadecanamide
CID 134719158
N-(1,3-dihydroxyoctadec-4-en-2-yl)decanamide
CID 78399792
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide
CID 138158671
N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]nonadecanamide
CID 138235883
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide
CID 162698850
N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide
CID 10627700
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide
CID 11006033
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide
CID 138281491

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide?
The IUPAC name of N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide (CID 171119575) is N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide.
What is the SMILES notation for N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide?
The canonical SMILES for N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/[C@H](O)CCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide?
The InChIKey is PVOQHPZMQZVKHG-ODYUCTIXSA-N. The full InChI is InChI=1S/C46H91NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-46(51)47-44(42-48)45(50)41-40-43(49)38-36-34-32-30-14-12-10-8-6-4-2/h40-41,43-45,48-50H,3-39,42H2,1-2H3,(H,47,51)/b41-40+/t43-,44+,45-/m1/s1.
What are the key properties of N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide?
N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide has a molecular weight of 722.24 g/mol, XLogP of 13.22, 42 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide is sourced from PubChem (CID 171119575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).