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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide

C52H98FNO9 — CID 164916300

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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide
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)CCCCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C52H98FNO9/c1-2-3-4-5-6-7-8-19-22-25-28-31-34-43(56)46(58)42(38-62-50-49(61)48(60)47(59)44(37-55)63-50)54-45(57)35-32-29-26-23-20-17-15-13-11-9-10-12-14-16-18-21-24-27-30-33-36-51-39-52(53,40-51)41-51/h42-44,46-50,55-56,58-61H,2-41H2,1H3,(H,54,57)/t42-,43+,44+,46-,47-,48-,49+,50-,51?,52?/m0/s1
InChIKeyGXSGXXGEUJTAIK-BJWLPLTRSA-N
MW900.35 g/mol
LogP10.58
Rot. Bonds43

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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide

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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide (PubChem CID 164916300) has the molecular formula C52H98FNO9 and a molecular weight of 900.35 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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide.

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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide
PubChem CID164916300
Molecular FormulaC52H98FNO9
Molecular Weight900.35 g/mol
Exact Mass899.72
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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide
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)CCCCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C52H98FNO9/c1-2-3-4-5-6-7-8-19-22-25-28-31-34-43(56)46(58)42(38-62-50-49(61)48(60)47(59)44(37-55)63-50)54-45(57)35-32-29-26-23-20-17-15-13-11-9-10-12-14-16-18-21-24-27-30-33-36-51-39-52(53,40-51)41-51/h42-44,46-50,55-56,58-61H,2-41H2,1H3,(H,54,57)/t42-,43+,44+,46-,47-,48-,49+,50-,51?,52?/m0/s1
InChIKeyGXSGXXGEUJTAIK-BJWLPLTRSA-N
XLogP10.58
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.35
LogP ≤ 510.58
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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide 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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide?
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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide (CID 164916300) 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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide.
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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide?
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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide 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)CCCCCCCCCCCCCCCCCCCCCCC12CC(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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide?
The InChIKey is GXSGXXGEUJTAIK-BJWLPLTRSA-N. The full InChI is InChI=1S/C52H98FNO9/c1-2-3-4-5-6-7-8-19-22-25-28-31-34-43(56)46(58)42(38-62-50-49(61)48(60)47(59)44(37-55)63-50)54-45(57)35-32-29-26-23-20-17-15-13-11-9-10-12-14-16-18-21-24-27-30-33-36-51-39-52(53,40-51)41-51/h42-44,46-50,55-56,58-61H,2-41H2,1H3,(H,54,57)/t42-,43+,44+,46-,47-,48-,49+,50-,51?,52?/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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide?
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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide has a molecular weight of 900.35 g/mol, XLogP of 10.58, 43 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]-23-(3-fluoro-1-bicyclo[1.1.1]pentanyl)tricosanamide is sourced from PubChem (CID 164916300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).