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

C22H43NO6 — CID 10251412

IUPACN-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C22H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)23-19-21(27)20(26)17(16-24)29-22(19)28/h17,19-22,24,26-28H,2-16H2,1H3,(H,23,25)/t17-,19-,20-,21-,22-/m1/s1
InChIKeyMGPASPKEZKCJFU-MSEOUXRUSA-N
MW417.59 g/mol
LogP2.38
Rot. Bonds16

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

N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide (PubChem CID 10251412) has the molecular formula C22H43NO6 and a molecular weight of 417.59 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
PubChem CID10251412
Molecular FormulaC22H43NO6
Molecular Weight417.59 g/mol
Exact Mass417.31
IUPAC NameN-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C22H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)23-19-21(27)20(26)17(16-24)29-22(19)28/h17,19-22,24,26-28H,2-16H2,1H3,(H,23,25)/t17-,19-,20-,21-,22-/m1/s1
InChIKeyMGPASPKEZKCJFU-MSEOUXRUSA-N
XLogP2.38
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 445063
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CID 2826713
alpha-D-N-Acetylmannosamine
CID 644170
N-Acetyl-D-Glucosamine
CID 439174
N-Acetyl-Alpha-D-Glucosamine
CID 82313
N-Acetyl-alpha-D-neuraminic acid
CID 444885
N-Acetyl-D-Mannosamine
CID 439281
2-(Acetylamino)-2-deoxy-beta-D-mannopyranose
CID 11096158
N-Acetyl-Hexosamine
CID 899

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide (CID 10251412) is N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide?
The InChIKey is MGPASPKEZKCJFU-MSEOUXRUSA-N. The full InChI is InChI=1S/C22H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)23-19-21(27)20(26)17(16-24)29-22(19)28/h17,19-22,24,26-28H,2-16H2,1H3,(H,23,25)/t17-,19-,20-,21-,22-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide?
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide has a molecular weight of 417.59 g/mol, XLogP of 2.38, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide is sourced from PubChem (CID 10251412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).