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

C52H105NO5 — CID 138177247

IUPAC2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C52H105NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-50(56)52(58)53-48(47-54)51(57)49(55)45-43-41-39-37-35-33-16-14-12-10-8-6-4-2/h48-51,54-57H,3-47H2,1-2H3,(H,53,58)
InChIKeyIISRDCKJFYOINB-UHFFFAOYSA-N
MW824.41 g/mol
LogP14.75
Rot. Bonds49

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

2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide (PubChem CID 138177247) has the molecular formula C52H105NO5 and a molecular weight of 824.41 g/mol. Its IUPAC name is 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide.

Molecular Properties

Compound Name2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide
PubChem CID138177247
Molecular FormulaC52H105NO5
Molecular Weight824.41 g/mol
Exact Mass823.80
IUPAC Name2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C52H105NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-50(56)52(58)53-48(47-54)51(57)49(55)45-43-41-39-37-35-33-16-14-12-10-8-6-4-2/h48-51,54-57H,3-47H2,1-2H3,(H,53,58)
InChIKeyIISRDCKJFYOINB-UHFFFAOYSA-N
XLogP14.75
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.41
LogP ≤ 514.75
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-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
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)tritriacontanamide?
The IUPAC name of 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide (CID 138177247) is 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide.
What is the SMILES notation for 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide?
The canonical SMILES for 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide?
The InChIKey is IISRDCKJFYOINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H105NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-50(56)52(58)53-48(47-54)51(57)49(55)45-43-41-39-37-35-33-16-14-12-10-8-6-4-2/h48-51,54-57H,3-47H2,1-2H3,(H,53,58).
What are the key properties of 2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide?
2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide has a molecular weight of 824.41 g/mol, XLogP of 14.75, 49 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)tritriacontanamide is sourced from PubChem (CID 138177247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).