2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide

C39H79NO5 — CID 171119530

IUPAC2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C39H79NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(43)39(45)40-35(34-41)38(44)36(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h35-38,41-44H,3-34H2,1-2H3,(H,40,45)/t35-,36+,37?,38-/m0/s1
InChIKeyNHUAYBHCHVUGBQ-IEICXCTKSA-N
MW642.06 g/mol
LogP9.68
Rot. Bonds36

About 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide

2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide (PubChem CID 171119530) has the molecular formula C39H79NO5 and a molecular weight of 642.06 g/mol. Its IUPAC name is 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide.

Molecular Properties

Compound Name2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide
PubChem CID171119530
Molecular FormulaC39H79NO5
Molecular Weight642.06 g/mol
Exact Mass641.60
IUPAC Name2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C39H79NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(43)39(45)40-35(34-41)38(44)36(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h35-38,41-44H,3-34H2,1-2H3,(H,40,45)/t35-,36+,37?,38-/m0/s1
InChIKeyNHUAYBHCHVUGBQ-IEICXCTKSA-N
XLogP9.68
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.06
LogP ≤ 59.68
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-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide?
The IUPAC name of 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide (CID 171119530) is 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide.
What is the SMILES notation for 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide?
The canonical SMILES for 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide is CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide?
The InChIKey is NHUAYBHCHVUGBQ-IEICXCTKSA-N. The full InChI is InChI=1S/C39H79NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(43)39(45)40-35(34-41)38(44)36(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h35-38,41-44H,3-34H2,1-2H3,(H,40,45)/t35-,36+,37?,38-/m0/s1.
What are the key properties of 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide?
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide has a molecular weight of 642.06 g/mol, XLogP of 9.68, 36 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide is sourced from PubChem (CID 171119530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).