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

C58H117NO5 — CID 138238063

IUPAC2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H117NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-52-56(62)58(64)59-54(53-60)57(63)55(61)51-49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h54-57,60-63H,3-53H2,1-2H3,(H,59,64)
InChIKeyPPQSPHLMLKYICO-UHFFFAOYSA-N
MW908.58 g/mol
LogP17.09
Rot. Bonds55

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

2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide (PubChem CID 138238063) has the molecular formula C58H117NO5 and a molecular weight of 908.58 g/mol. Its IUPAC name is 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide.

Molecular Properties

Compound Name2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide
PubChem CID138238063
Molecular FormulaC58H117NO5
Molecular Weight908.58 g/mol
Exact Mass907.89
IUPAC Name2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H117NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-52-56(62)58(64)59-54(53-60)57(63)55(61)51-49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h54-57,60-63H,3-53H2,1-2H3,(H,59,64)
InChIKeyPPQSPHLMLKYICO-UHFFFAOYSA-N
XLogP17.09
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds55
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.58
LogP ≤ 517.09
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-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide
CID 138120768
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]nonacosanamide
CID 102003015

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide?
The IUPAC name of 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide (CID 138238063) is 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide.
What is the SMILES notation for 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide?
The canonical SMILES for 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide?
The InChIKey is PPQSPHLMLKYICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H117NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-52-56(62)58(64)59-54(53-60)57(63)55(61)51-49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h54-57,60-63H,3-53H2,1-2H3,(H,59,64).
What are the key properties of 2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide?
2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide has a molecular weight of 908.58 g/mol, XLogP of 17.09, 55 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)nonacosanamide is sourced from PubChem (CID 138238063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).