N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide

C53H100FNO9 — CID 164916264

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C53H100FNO9/c1-2-3-4-5-6-7-8-20-23-26-29-32-35-44(57)47(59)43(39-63-51-50(62)49(61)48(60)45(38-56)64-51)55-46(58)36-33-30-27-24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28-31-34-37-52-40-53(54,41-52)42-52/h43-45,47-51,56-57,59-62H,2-42H2,1H3,(H,55,58)/t43-,44+,45+,47-,48-,49-,50+,51-,52?,53?/m0/s1
InChIKeyJZVKPNWYGYILSS-HROLRLQISA-N
MW914.38 g/mol
LogP10.97
Rot. Bonds44

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide (PubChem CID 164916264) has the molecular formula C53H100FNO9 and a molecular weight of 914.38 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide
PubChem CID164916264
Molecular FormulaC53H100FNO9
Molecular Weight914.38 g/mol
Exact Mass913.74
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C53H100FNO9/c1-2-3-4-5-6-7-8-20-23-26-29-32-35-44(57)47(59)43(39-63-51-50(62)49(61)48(60)45(38-56)64-51)55-46(58)36-33-30-27-24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28-31-34-37-52-40-53(54,41-52)42-52/h43-45,47-51,56-57,59-62H,2-42H2,1H3,(H,55,58)/t43-,44+,45+,47-,48-,49-,50+,51-,52?,53?/m0/s1
InChIKeyJZVKPNWYGYILSS-HROLRLQISA-N
XLogP10.97
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.38
LogP ≤ 510.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide (CID 164916264) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide?
The InChIKey is JZVKPNWYGYILSS-HROLRLQISA-N. The full InChI is InChI=1S/C53H100FNO9/c1-2-3-4-5-6-7-8-20-23-26-29-32-35-44(57)47(59)43(39-63-51-50(62)49(61)48(60)45(38-56)64-51)55-46(58)36-33-30-27-24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28-31-34-37-52-40-53(54,41-52)42-52/h43-45,47-51,56-57,59-62H,2-42H2,1H3,(H,55,58)/t43-,44+,45+,47-,48-,49-,50+,51-,52?,53?/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide has a molecular weight of 914.38 g/mol, XLogP of 10.97, 44 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-24-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tetracosanamide is sourced from PubChem (CID 164916264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).