N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide

C48H95NO8 — CID 6321368

IUPACN-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45+,46?,47?,48+/m0/s1
InChIKeySNPQGCDJHZAVOB-GRWFBJOFSA-N
MW814.29 g/mol
LogP10.73
Rot. Bonds42

About N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide

N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide (PubChem CID 6321368) has the molecular formula C48H95NO8 and a molecular weight of 814.29 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide
PubChem CID6321368
Molecular FormulaC48H95NO8
Molecular Weight814.29 g/mol
Exact Mass813.71
IUPAC NameN-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45+,46?,47?,48+/m0/s1
InChIKeySNPQGCDJHZAVOB-GRWFBJOFSA-N
XLogP10.73
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.29
LogP ≤ 510.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide with MolForge

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Related Compounds

Alpha-Galactosylceramide
CID 2826713
1-O-(alpha-D-galactopyranosyl)-N-tetracosanyl-2-aminononane-1,3,4-triol
CID 2826714
Sch 38516
CID 131016
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-(alpha-D-galactopyranosyl)-N-icosa-11,14-dienoylphytosphingosine
CID 11707590
1-O-(3-deoxy-alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine
CID 45273283
1-O-(alpha-D-galactopyranuronosyl)-N-tetradecanoyldihydrosphingosine
CID 6420173
N-(1-(2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl)-2-hydroxyethyl)stearamide
CID 156580405
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide (CID 6321368) is N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide?
The InChIKey is SNPQGCDJHZAVOB-GRWFBJOFSA-N. The full InChI is InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45+,46?,47?,48+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide?
N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide has a molecular weight of 814.29 g/mol, XLogP of 10.73, 42 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide is sourced from PubChem (CID 6321368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).