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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide

C51H96FNO9 — CID 164916360

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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide
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)CCCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C51H96FNO9/c1-2-3-4-5-6-7-8-18-21-24-27-30-33-42(55)45(57)41(37-61-49-48(60)47(59)46(58)43(36-54)62-49)53-44(56)34-31-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32-35-50-38-51(52,39-50)40-50/h41-43,45-49,54-55,57-60H,2-40H2,1H3,(H,53,56)/t41-,42+,43+,45-,46-,47-,48+,49-,50?,51?/m0/s1
InChIKeyIPKFZHNYDHCVEQ-WBZLNJIXSA-N
MW886.32 g/mol
LogP10.19
Rot. Bonds42

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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide

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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide (PubChem CID 164916360) has the molecular formula C51H96FNO9 and a molecular weight of 886.32 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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide.

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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide
PubChem CID164916360
Molecular FormulaC51H96FNO9
Molecular Weight886.32 g/mol
Exact Mass885.71
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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide
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)CCCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C51H96FNO9/c1-2-3-4-5-6-7-8-18-21-24-27-30-33-42(55)45(57)41(37-61-49-48(60)47(59)46(58)43(36-54)62-49)53-44(56)34-31-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32-35-50-38-51(52,39-50)40-50/h41-43,45-49,54-55,57-60H,2-40H2,1H3,(H,53,56)/t41-,42+,43+,45-,46-,47-,48+,49-,50?,51?/m0/s1
InChIKeyIPKFZHNYDHCVEQ-WBZLNJIXSA-N
XLogP10.19
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.32
LogP ≤ 510.19
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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide 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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide?
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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide (CID 164916360) 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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide.
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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide?
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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide 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)CCCCCCCCCCCCCCCCCCCCCC12CC(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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide?
The InChIKey is IPKFZHNYDHCVEQ-WBZLNJIXSA-N. The full InChI is InChI=1S/C51H96FNO9/c1-2-3-4-5-6-7-8-18-21-24-27-30-33-42(55)45(57)41(37-61-49-48(60)47(59)46(58)43(36-54)62-49)53-44(56)34-31-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32-35-50-38-51(52,39-50)40-50/h41-43,45-49,54-55,57-60H,2-40H2,1H3,(H,53,56)/t41-,42+,43+,45-,46-,47-,48+,49-,50?,51?/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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide?
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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide has a molecular weight of 886.32 g/mol, XLogP of 10.19, 42 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]-22-(3-fluoro-1-bicyclo[1.1.1]pentanyl)docosanamide is sourced from PubChem (CID 164916360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).