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

C41H83NO5 — CID 172866804

IUPAC(2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C41H83NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-24-14-12-10-8-6-4-2/h37-40,43-46H,3-36H2,1-2H3,(H,42,47)/t37-,38+,39-,40-/m0/s1
InChIKeyWPOLKPIVJDIQMS-BMIMKLFRSA-N
MW670.12 g/mol
LogP10.46
Rot. Bonds38

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

(2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide (PubChem CID 172866804) has the molecular formula C41H83NO5 and a molecular weight of 670.12 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide
PubChem CID172866804
Molecular FormulaC41H83NO5
Molecular Weight670.12 g/mol
Exact Mass669.63
IUPAC Name(2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C41H83NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-24-14-12-10-8-6-4-2/h37-40,43-46H,3-36H2,1-2H3,(H,42,47)/t37-,38+,39-,40-/m0/s1
InChIKeyWPOLKPIVJDIQMS-BMIMKLFRSA-N
XLogP10.46
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.12
LogP ≤ 510.46
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
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
2-hydroxy-N-(1,3,4-trihydroxytetradecan-2-yl)tetracosanamide
CID 138234145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide?
The IUPAC name of (2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide (CID 172866804) is (2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide.
What is the SMILES notation for (2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide?
The canonical SMILES for (2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCC.
What is the InChIKey of (2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide?
The InChIKey is WPOLKPIVJDIQMS-BMIMKLFRSA-N. The full InChI is InChI=1S/C41H83NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-24-14-12-10-8-6-4-2/h37-40,43-46H,3-36H2,1-2H3,(H,42,47)/t37-,38+,39-,40-/m0/s1.
What are the key properties of (2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide?
(2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide has a molecular weight of 670.12 g/mol, XLogP of 10.46, 38 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide is sourced from PubChem (CID 172866804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).