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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide

C54H102FNO9 — CID 164916251

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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide
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)CCCCCCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C54H102FNO9/c1-2-3-4-5-6-7-8-21-24-27-30-33-36-45(58)48(60)44(40-64-52-51(63)50(62)49(61)46(39-57)65-52)56-47(59)37-34-31-28-25-22-19-17-15-13-11-9-10-12-14-16-18-20-23-26-29-32-35-38-53-41-54(55,42-53)43-53/h44-46,48-52,57-58,60-63H,2-43H2,1H3,(H,56,59)/t44-,45+,46+,48-,49-,50-,51+,52-,53?,54?/m0/s1
InChIKeyVLBCGMMWWZPXKE-QMQYOIMGSA-N
MW928.41 g/mol
LogP11.36
Rot. Bonds45

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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide

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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide (PubChem CID 164916251) has the molecular formula C54H102FNO9 and a molecular weight of 928.41 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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide.

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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide
PubChem CID164916251
Molecular FormulaC54H102FNO9
Molecular Weight928.41 g/mol
Exact Mass927.75
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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide
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)CCCCCCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C54H102FNO9/c1-2-3-4-5-6-7-8-21-24-27-30-33-36-45(58)48(60)44(40-64-52-51(63)50(62)49(61)46(39-57)65-52)56-47(59)37-34-31-28-25-22-19-17-15-13-11-9-10-12-14-16-18-20-23-26-29-32-35-38-53-41-54(55,42-53)43-53/h44-46,48-52,57-58,60-63H,2-43H2,1H3,(H,56,59)/t44-,45+,46+,48-,49-,50-,51+,52-,53?,54?/m0/s1
InChIKeyVLBCGMMWWZPXKE-QMQYOIMGSA-N
XLogP11.36
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.41
LogP ≤ 511.36
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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide 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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide?
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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide (CID 164916251) 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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide.
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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide?
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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide 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)CCCCCCCCCCCCCCCCCCCCCCCCC12CC(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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide?
The InChIKey is VLBCGMMWWZPXKE-QMQYOIMGSA-N. The full InChI is InChI=1S/C54H102FNO9/c1-2-3-4-5-6-7-8-21-24-27-30-33-36-45(58)48(60)44(40-64-52-51(63)50(62)49(61)46(39-57)65-52)56-47(59)37-34-31-28-25-22-19-17-15-13-11-9-10-12-14-16-18-20-23-26-29-32-35-38-53-41-54(55,42-53)43-53/h44-46,48-52,57-58,60-63H,2-43H2,1H3,(H,56,59)/t44-,45+,46+,48-,49-,50-,51+,52-,53?,54?/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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide?
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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide has a molecular weight of 928.41 g/mol, XLogP of 11.36, 45 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]-25-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pentacosanamide is sourced from PubChem (CID 164916251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).