2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide

C57H115NO5 — CID 138251637

IUPAC2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H115NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-55(61)57(63)58-53(52-59)56(62)54(60)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-56,59-62H,3-52H2,1-2H3,(H,58,63)
InChIKeyRFRUBTNVPLKSMY-UHFFFAOYSA-N
MW894.55 g/mol
LogP16.70
Rot. Bonds54

About 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide

2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide (PubChem CID 138251637) has the molecular formula C57H115NO5 and a molecular weight of 894.55 g/mol. Its IUPAC name is 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide.

Molecular Properties

Compound Name2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide
PubChem CID138251637
Molecular FormulaC57H115NO5
Molecular Weight894.55 g/mol
Exact Mass893.88
IUPAC Name2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H115NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-55(61)57(63)58-53(52-59)56(62)54(60)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-56,59-62H,3-52H2,1-2H3,(H,58,63)
InChIKeyRFRUBTNVPLKSMY-UHFFFAOYSA-N
XLogP16.70
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds54
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.55
LogP ≤ 516.70
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-[(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-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide
CID 138120768
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-trihydroxynonacosan-2-yl)octacosanamide?
The IUPAC name of 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide (CID 138251637) is 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide.
What is the SMILES notation for 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide?
The canonical SMILES for 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide?
The InChIKey is RFRUBTNVPLKSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H115NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-55(61)57(63)58-53(52-59)56(62)54(60)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-56,59-62H,3-52H2,1-2H3,(H,58,63).
What are the key properties of 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide?
2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide has a molecular weight of 894.55 g/mol, XLogP of 16.70, 54 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-trihydroxynonacosan-2-yl)octacosanamide is sourced from PubChem (CID 138251637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).