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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide

C40H74FNO9 — CID 164916236

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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide
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)CCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C40H74FNO9/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-31(44)34(46)30(26-50-38-37(49)36(48)35(47)32(25-43)51-38)42-33(45)23-20-17-14-11-12-15-18-21-24-39-27-40(41,28-39)29-39/h30-32,34-38,43-44,46-49H,2-29H2,1H3,(H,42,45)/t30-,31+,32+,34-,35-,36-,37+,38-,39?,40?/m0/s1
InChIKeyHECFDMZMNJCZMG-ASRSDKOFSA-N
MW732.03 g/mol
LogP5.89
Rot. Bonds31

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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide

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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide (PubChem CID 164916236) has the molecular formula C40H74FNO9 and a molecular weight of 732.03 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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide.

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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide
PubChem CID164916236
Molecular FormulaC40H74FNO9
Molecular Weight732.03 g/mol
Exact Mass731.53
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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide
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)CCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C40H74FNO9/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-31(44)34(46)30(26-50-38-37(49)36(48)35(47)32(25-43)51-38)42-33(45)23-20-17-14-11-12-15-18-21-24-39-27-40(41,28-39)29-39/h30-32,34-38,43-44,46-49H,2-29H2,1H3,(H,42,45)/t30-,31+,32+,34-,35-,36-,37+,38-,39?,40?/m0/s1
InChIKeyHECFDMZMNJCZMG-ASRSDKOFSA-N
XLogP5.89
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.03
LogP ≤ 55.89
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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide 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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide?
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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide (CID 164916236) 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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide.
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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide?
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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide 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)CCCCCCCCCCC12CC(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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide?
The InChIKey is HECFDMZMNJCZMG-ASRSDKOFSA-N. The full InChI is InChI=1S/C40H74FNO9/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-31(44)34(46)30(26-50-38-37(49)36(48)35(47)32(25-43)51-38)42-33(45)23-20-17-14-11-12-15-18-21-24-39-27-40(41,28-39)29-39/h30-32,34-38,43-44,46-49H,2-29H2,1H3,(H,42,45)/t30-,31+,32+,34-,35-,36-,37+,38-,39?,40?/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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide?
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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide has a molecular weight of 732.03 g/mol, XLogP of 5.89, 31 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]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide is sourced from PubChem (CID 164916236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).