2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide

C48H97NO5 — CID 138267654

IUPAC2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H97NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(52)48(54)49-44(43-50)47(53)45(51)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-47,50-53H,3-43H2,1-2H3,(H,49,54)
InChIKeyTWNRZOYWVZXYGW-UHFFFAOYSA-N
MW768.31 g/mol
LogP13.19
Rot. Bonds45

About 2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide

2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide (PubChem CID 138267654) has the molecular formula C48H97NO5 and a molecular weight of 768.31 g/mol. Its IUPAC name is 2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide.

Molecular Properties

Compound Name2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide
PubChem CID138267654
Molecular FormulaC48H97NO5
Molecular Weight768.31 g/mol
Exact Mass767.74
IUPAC Name2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H97NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(52)48(54)49-44(43-50)47(53)45(51)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-47,50-53H,3-43H2,1-2H3,(H,49,54)
InChIKeyTWNRZOYWVZXYGW-UHFFFAOYSA-N
XLogP13.19
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.31
LogP ≤ 513.19
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-trihydroxyhenicosan-2-yl)heptacosanamide?
The IUPAC name of 2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide (CID 138267654) is 2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide.
What is the SMILES notation for 2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide?
The canonical SMILES for 2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide?
The InChIKey is TWNRZOYWVZXYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H97NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(52)48(54)49-44(43-50)47(53)45(51)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-47,50-53H,3-43H2,1-2H3,(H,49,54).
What are the key properties of 2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide?
2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide has a molecular weight of 768.31 g/mol, XLogP of 13.19, 45 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-trihydroxyhenicosan-2-yl)heptacosanamide is sourced from PubChem (CID 138267654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).