2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide

C65H131NO5 — CID 138212924

IUPAC2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H131NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-63(69)65(71)66-61(60-67)64(70)62(68)58-56-54-52-50-48-46-44-42-20-18-16-14-12-10-8-6-4-2/h61-64,67-70H,3-60H2,1-2H3,(H,66,71)
InChIKeyMPIGXSZIYFJSBQ-UHFFFAOYSA-N
MW1006.76 g/mol
LogP19.82
Rot. Bonds62

About 2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide

2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide (PubChem CID 138212924) has the molecular formula C65H131NO5 and a molecular weight of 1006.76 g/mol. Its IUPAC name is 2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide.

Molecular Properties

Compound Name2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide
PubChem CID138212924
Molecular FormulaC65H131NO5
Molecular Weight1006.76 g/mol
Exact Mass1006.00
IUPAC Name2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H131NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-63(69)65(71)66-61(60-67)64(70)62(68)58-56-54-52-50-48-46-44-42-20-18-16-14-12-10-8-6-4-2/h61-64,67-70H,3-60H2,1-2H3,(H,66,71)
InChIKeyMPIGXSZIYFJSBQ-UHFFFAOYSA-N
XLogP19.82
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds62
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.76
LogP ≤ 519.82
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-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-trihydroxytricosan-2-yl)dotetracontanamide?
The IUPAC name of 2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide (CID 138212924) is 2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide.
What is the SMILES notation for 2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide?
The canonical SMILES for 2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide?
The InChIKey is MPIGXSZIYFJSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H131NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-63(69)65(71)66-61(60-67)64(70)62(68)58-56-54-52-50-48-46-44-42-20-18-16-14-12-10-8-6-4-2/h61-64,67-70H,3-60H2,1-2H3,(H,66,71).
What are the key properties of 2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide?
2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide has a molecular weight of 1006.76 g/mol, XLogP of 19.82, 62 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-trihydroxytricosan-2-yl)dotetracontanamide is sourced from PubChem (CID 138212924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).