N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide

C50H81F2NO6 — CID 121277631

IUPACN-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CF)[C@@H](C)[C@H](C)C1C)NC(=O)CCCCCCCCCCc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C50H81F2NO6/c1-5-6-7-8-9-10-11-12-13-17-20-23-26-46(54)49(56)45(37-57-50-40(4)38(2)39(3)47(36-51)59-50)53-48(55)27-24-21-18-15-14-16-19-22-25-41-28-32-43(33-29-41)58-44-34-30-42(52)31-35-44/h28-35,38-40,45-47,49-50,54,56H,5-27,36-37H2,1-4H3,(H,53,55)/t38-,39-,40?,45-,46+,47?,49-,50-/m0/s1
InChIKeyLFZJUUJWNWTUDJ-CPOHNFRTSA-N
MW830.19 g/mol
LogP12.59
Rot. Bonds33

About N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide

N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide (PubChem CID 121277631) has the molecular formula C50H81F2NO6 and a molecular weight of 830.19 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide
PubChem CID121277631
Molecular FormulaC50H81F2NO6
Molecular Weight830.19 g/mol
Exact Mass829.60
IUPAC NameN-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CF)[C@@H](C)[C@H](C)C1C)NC(=O)CCCCCCCCCCc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C50H81F2NO6/c1-5-6-7-8-9-10-11-12-13-17-20-23-26-46(54)49(56)45(37-57-50-40(4)38(2)39(3)47(36-51)59-50)53-48(55)27-24-21-18-15-14-16-19-22-25-41-28-32-43(33-29-41)58-44-34-30-42(52)31-35-44/h28-35,38-40,45-47,49-50,54,56H,5-27,36-37H2,1-4H3,(H,53,55)/t38-,39-,40?,45-,46+,47?,49-,50-/m0/s1
InChIKeyLFZJUUJWNWTUDJ-CPOHNFRTSA-N
XLogP12.59
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.19
LogP ≤ 512.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[2-fluoro-4-(4-fluorophenoxy)phenyl]undecanamide
CID 121277629
11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
CID 70927626
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide
CID 59341757
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-tetradecoxyphenyl)pentanamide
CID 59341703
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]-2-(4-fluorophenyl)acetamide
CID 23726259
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide
CID 25134762
N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide
CID 153423637
N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide
CID 135134068
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide
CID 25134807
N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide
CID 122579241
2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide
CID 121277619
N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide
CID 67653475

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide?
The IUPAC name of N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide (CID 121277631) is N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide?
The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CF)[C@@H](C)[C@H](C)C1C)NC(=O)CCCCCCCCCCc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide?
The InChIKey is LFZJUUJWNWTUDJ-CPOHNFRTSA-N. The full InChI is InChI=1S/C50H81F2NO6/c1-5-6-7-8-9-10-11-12-13-17-20-23-26-46(54)49(56)45(37-57-50-40(4)38(2)39(3)47(36-51)59-50)53-48(55)27-24-21-18-15-14-16-19-22-25-41-28-32-43(33-29-41)58-44-34-30-42(52)31-35-44/h28-35,38-40,45-47,49-50,54,56H,5-27,36-37H2,1-4H3,(H,53,55)/t38-,39-,40?,45-,46+,47?,49-,50-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide?
N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide has a molecular weight of 830.19 g/mol, XLogP of 12.59, 33 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide is sourced from PubChem (CID 121277631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).