N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide

C50H94FNO9 — CID 170682646

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C50H94FNO9/c1-2-3-4-5-6-7-8-17-20-23-26-29-32-41(54)44(56)40(36-60-48-47(59)46(58)45(57)42(35-53)61-48)52-43(55)33-30-27-24-21-18-15-13-11-9-10-12-14-16-19-22-25-28-31-34-49-37-50(51,38-49)39-49/h40-42,44-48,53-54,56-59H,2-39H2,1H3,(H,52,55)/t40-,41+,42?,44-,45?,46?,47?,48?,49?,50?/m0/s1
InChIKeyRGOYGSPATIKQEO-RVVZHGSFSA-N
MW872.30 g/mol
LogP9.79
Rot. Bonds41

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide (PubChem CID 170682646) has the molecular formula C50H94FNO9 and a molecular weight of 872.30 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide
PubChem CID170682646
Molecular FormulaC50H94FNO9
Molecular Weight872.30 g/mol
Exact Mass871.69
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C50H94FNO9/c1-2-3-4-5-6-7-8-17-20-23-26-29-32-41(54)44(56)40(36-60-48-47(59)46(58)45(57)42(35-53)61-48)52-43(55)33-30-27-24-21-18-15-13-11-9-10-12-14-16-19-22-25-28-31-34-49-37-50(51,38-49)39-49/h40-42,44-48,53-54,56-59H,2-39H2,1H3,(H,52,55)/t40-,41+,42?,44-,45?,46?,47?,48?,49?,50?/m0/s1
InChIKeyRGOYGSPATIKQEO-RVVZHGSFSA-N
XLogP9.79
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.30
LogP ≤ 59.79
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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide with MolForge

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Related Compounds

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CID 2826713
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CID 2826714
N-(hexadecanoyl)-1-beta-glucosyl-sphinganine
CID 56837665
N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
CID 90677410
1-O-(3-deoxy-alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine
CID 45273283
N-[(1S,2S)-2-Hydroxy-1-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-YL]oxy}methyl)octadecyl]octadecanamide
CID 445946
GlcCer(d18:0/16:0)
CID 6321356
GlcCer(36:00)
CID 6321364
GlcCer(38:00)
CID 6321365
GlcCer(40:00)
CID 6321366
GlcCer(42:0)
CID 6321368
N-(hexadecanoyl)-1-beta-galactosyl-sphinganine
CID 56837663

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide (CID 170682646) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide?
The InChIKey is RGOYGSPATIKQEO-RVVZHGSFSA-N. The full InChI is InChI=1S/C50H94FNO9/c1-2-3-4-5-6-7-8-17-20-23-26-29-32-41(54)44(56)40(36-60-48-47(59)46(58)45(57)42(35-53)61-48)52-43(55)33-30-27-24-21-18-15-13-11-9-10-12-14-16-19-22-25-28-31-34-49-37-50(51,38-49)39-49/h40-42,44-48,53-54,56-59H,2-39H2,1H3,(H,52,55)/t40-,41+,42?,44-,45?,46?,47?,48?,49?,50?/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide has a molecular weight of 872.30 g/mol, XLogP of 9.79, 41 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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide is sourced from PubChem (CID 170682646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).