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

C42H85NO4 — CID 171405913

IUPACN-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42?/m0/s1
InChIKeyZESJDNWGTANZCC-SSBAUVTNSA-N
MW668.14 g/mol
LogP11.88
Rot. Bonds39

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

N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide (PubChem CID 171405913) has the molecular formula C42H85NO4 and a molecular weight of 668.14 g/mol. Its IUPAC name is N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide.

Molecular Properties

Compound NameN-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
PubChem CID171405913
Molecular FormulaC42H85NO4
Molecular Weight668.14 g/mol
Exact Mass667.65
IUPAC NameN-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42?/m0/s1
InChIKeyZESJDNWGTANZCC-SSBAUVTNSA-N
XLogP11.88
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.14
LogP ≤ 511.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
CID 138234481
N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide
CID 138278154
N-(1,3,4-trihydroxytricosan-2-yl)henicosanamide
CID 138160564
N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide
CID 138140757
N-(1,3,4-trihydroxypentacosan-2-yl)tetracosanamide
CID 138192562
N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
CID 138120937
N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide
CID 138126539
N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide
CID 138280089
N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide
CID 138254129
N-(1,3,4-trihydroxyheptacosan-2-yl)tricosanamide
CID 138236790
N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide
CID 138239368
N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide
CID 138121774

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide?
The IUPAC name of N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide (CID 171405913) is N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide.
What is the SMILES notation for N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide?
The canonical SMILES for N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide?
The InChIKey is ZESJDNWGTANZCC-SSBAUVTNSA-N. The full InChI is InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42?/m0/s1.
What are the key properties of N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide?
N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide has a molecular weight of 668.14 g/mol, XLogP of 11.88, 39 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide is sourced from PubChem (CID 171405913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).