N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide

C51H101NO8 — CID 134866279

IUPACN-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@@H]1OC(CO)[C@H](O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C51H101NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(55)52-43(40-41-45-49(57)51(59)50(58)46(42-53)60-45)48(56)44(54)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-51,53-54,56-59H,3-42H2,1-2H3,(H,52,55)/t43-,44+,45-,46?,48-,49?,50-,51?/m0/s1
InChIKeyBNYLLEHBKIGJHB-BQXPCEHVSA-N
MW856.37 g/mol
LogP11.29
Rot. Bonds44

About N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide

N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide (PubChem CID 134866279) has the molecular formula C51H101NO8 and a molecular weight of 856.37 g/mol. Its IUPAC name is N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide
PubChem CID134866279
Molecular FormulaC51H101NO8
Molecular Weight856.37 g/mol
Exact Mass855.75
IUPAC NameN-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@@H]1OC(CO)[C@H](O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C51H101NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(55)52-43(40-41-45-49(57)51(59)50(58)46(42-53)60-45)48(56)44(54)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-51,53-54,56-59H,3-42H2,1-2H3,(H,52,55)/t43-,44+,45-,46?,48-,49?,50-,51?/m0/s1
InChIKeyBNYLLEHBKIGJHB-BQXPCEHVSA-N
XLogP11.29
TPSA159.71 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.37
LogP ≤ 511.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide 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
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
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 448418
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
N-(octadecanoyl)-1-beta-glucosyl-sphinganine
CID 6321364
N-(eicosanoyl)-1-beta-glucosyl-sphinganine
CID 6321365
N-(docosanoyl)-1-beta-glucosyl-sphinganine
CID 6321366
N-(tetracosanoyl)-1-beta-glucosyl-sphinganine
CID 6321368

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide?
The IUPAC name of N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide (CID 134866279) is N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide.
What is the SMILES notation for N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide?
The canonical SMILES for N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@@H]1OC(CO)[C@H](O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide?
The InChIKey is BNYLLEHBKIGJHB-BQXPCEHVSA-N. The full InChI is InChI=1S/C51H101NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(55)52-43(40-41-45-49(57)51(59)50(58)46(42-53)60-45)48(56)44(54)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-51,53-54,56-59H,3-42H2,1-2H3,(H,52,55)/t43-,44+,45-,46?,48-,49?,50-,51?/m0/s1.
What are the key properties of N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide?
N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide has a molecular weight of 856.37 g/mol, XLogP of 11.29, 44 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide is sourced from PubChem (CID 134866279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).