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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide

C41H76FNO9 — CID 164916508

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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide
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)CCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C41H76FNO9/c1-2-3-4-5-6-7-8-9-11-14-17-20-23-32(45)35(47)31(27-51-39-38(50)37(49)36(48)33(26-44)52-39)43-34(46)24-21-18-15-12-10-13-16-19-22-25-40-28-41(42,29-40)30-40/h31-33,35-39,44-45,47-50H,2-30H2,1H3,(H,43,46)/t31-,32+,33+,35-,36-,37-,38+,39-,40?,41?/m0/s1
InChIKeyKSOAKBXRWNEGTL-FQRFZRKGSA-N
MW746.05 g/mol
LogP6.28
Rot. Bonds32

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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide

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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide (PubChem CID 164916508) has the molecular formula C41H76FNO9 and a molecular weight of 746.05 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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide.

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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide
PubChem CID164916508
Molecular FormulaC41H76FNO9
Molecular Weight746.05 g/mol
Exact Mass745.55
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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide
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)CCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C41H76FNO9/c1-2-3-4-5-6-7-8-9-11-14-17-20-23-32(45)35(47)31(27-51-39-38(50)37(49)36(48)33(26-44)52-39)43-34(46)24-21-18-15-12-10-13-16-19-22-25-40-28-41(42,29-40)30-40/h31-33,35-39,44-45,47-50H,2-30H2,1H3,(H,43,46)/t31-,32+,33+,35-,36-,37-,38+,39-,40?,41?/m0/s1
InChIKeyKSOAKBXRWNEGTL-FQRFZRKGSA-N
XLogP6.28
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.05
LogP ≤ 56.28
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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide 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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide?
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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide (CID 164916508) 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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide.
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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide?
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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide 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)CCCCCCCCCCCC12CC(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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide?
The InChIKey is KSOAKBXRWNEGTL-FQRFZRKGSA-N. The full InChI is InChI=1S/C41H76FNO9/c1-2-3-4-5-6-7-8-9-11-14-17-20-23-32(45)35(47)31(27-51-39-38(50)37(49)36(48)33(26-44)52-39)43-34(46)24-21-18-15-12-10-13-16-19-22-25-40-28-41(42,29-40)30-40/h31-33,35-39,44-45,47-50H,2-30H2,1H3,(H,43,46)/t31-,32+,33+,35-,36-,37-,38+,39-,40?,41?/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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide?
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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide has a molecular weight of 746.05 g/mol, XLogP of 6.28, 32 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]-12-(3-fluoro-1-bicyclo[1.1.1]pentanyl)dodecanamide is sourced from PubChem (CID 164916508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).