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

C40H79NO8 — CID 6321356

IUPACN-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35+,37+,38?,39?,40+/m0/s1
InChIKeyBLGKYYVFGMKTEZ-TWQPPMLVSA-N
MW702.07 g/mol
LogP7.61
Rot. Bonds34

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

N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadecanamide (PubChem CID 6321356) has the molecular formula C40H79NO8 and a molecular weight of 702.07 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]hexadecanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadecanamide
PubChem CID6321356
Molecular FormulaC40H79NO8
Molecular Weight702.07 g/mol
Exact Mass701.58
IUPAC NameN-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35+,37+,38?,39?,40+/m0/s1
InChIKeyBLGKYYVFGMKTEZ-TWQPPMLVSA-N
XLogP7.61
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.07
LogP ≤ 57.61
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]hexadecanamide 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-[(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
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
5,9,13-Triethyl-14-hydroxy-1-azacyclotetradec-14-en-6-yl 3-amino-3,6-dideoxyhexopyranoside
CID 122798
N-(1-(2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl)-2-hydroxyethyl)stearamide
CID 156580405
N-(octadecanoyl)-1-beta-glucosyl-sphinganine
CID 6321364
N-(eicosanoyl)-1-beta-glucosyl-sphinganine
CID 6321365

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]hexadecanamide?
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]hexadecanamide (CID 6321356) is N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadecanamide.
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]hexadecanamide?
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]hexadecanamide is CCCCCCCCCCCCCCCC(=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]hexadecanamide?
The InChIKey is BLGKYYVFGMKTEZ-TWQPPMLVSA-N. The full InChI is InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35+,37+,38?,39?,40+/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]hexadecanamide?
N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadecanamide has a molecular weight of 702.07 g/mol, XLogP of 7.61, 34 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]hexadecanamide is sourced from PubChem (CID 6321356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).