2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide

C50H101NO5 — CID 138120768

IUPAC2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H101NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-48(54)50(56)51-46(45-52)49(55)47(53)43-41-39-37-35-33-31-16-14-12-10-8-6-4-2/h46-49,52-55H,3-45H2,1-2H3,(H,51,56)
InChIKeyAPOVHCWUTSOQMX-UHFFFAOYSA-N
MW796.36 g/mol
LogP13.97
Rot. Bonds47

About 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide

2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide (PubChem CID 138120768) has the molecular formula C50H101NO5 and a molecular weight of 796.36 g/mol. Its IUPAC name is 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide.

Molecular Properties

Compound Name2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide
PubChem CID138120768
Molecular FormulaC50H101NO5
Molecular Weight796.36 g/mol
Exact Mass795.77
IUPAC Name2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H101NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-48(54)50(56)51-46(45-52)49(55)47(53)43-41-39-37-35-33-31-16-14-12-10-8-6-4-2/h46-49,52-55H,3-45H2,1-2H3,(H,51,56)
InChIKeyAPOVHCWUTSOQMX-UHFFFAOYSA-N
XLogP13.97
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds47
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.36
LogP ≤ 513.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[(3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanamide
CID 102517280
2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetratriacontanamide
CID 138228294
(2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide
CID 172866804
2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)tetradecanamide
CID 138161048
2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide
CID 138177247
2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide
CID 138212924
2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide
CID 138251637
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hentriacontanamide
CID 171119537
(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]decanamide
CID 172866735
2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)pentatriacontanamide
CID 138278438
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]nonacosanamide
CID 102003015
2-hydroxy-N-(1,3,4-trihydroxytetradecan-2-yl)tetracosanamide
CID 138234145

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide?
The IUPAC name of 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide (CID 138120768) is 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide.
What is the SMILES notation for 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide?
The canonical SMILES for 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide?
The InChIKey is APOVHCWUTSOQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H101NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-48(54)50(56)51-46(45-52)49(55)47(53)43-41-39-37-35-33-31-16-14-12-10-8-6-4-2/h46-49,52-55H,3-45H2,1-2H3,(H,51,56).
What are the key properties of 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide?
2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide has a molecular weight of 796.36 g/mol, XLogP of 13.97, 47 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide is sourced from PubChem (CID 138120768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).