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

C38H75NO6 — CID 13230943

IUPACN-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H75NO6/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-39(38-37(44)36(43)35(42)33(32-40)45-38)34(41)30-28-26-24-22-20-14-12-10-8-6-4-2/h33,35-38,40,42-44H,3-32H2,1-2H3/t33-,35-,36+,37-,38-/m1/s1
InChIKeyUREJYVIZZWPATM-MQPLVFOPSA-N
MW642.02 g/mol
LogP8.58
Rot. Bonds31

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

N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide (PubChem CID 13230943) has the molecular formula C38H75NO6 and a molecular weight of 642.02 g/mol. Its IUPAC name is N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide.

Molecular Properties

Compound NameN-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide
PubChem CID13230943
Molecular FormulaC38H75NO6
Molecular Weight642.02 g/mol
Exact Mass641.56
IUPAC NameN-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H75NO6/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-39(38-37(44)36(43)35(42)33(32-40)45-38)34(41)30-28-26-24-22-20-14-12-10-8-6-4-2/h33,35-38,40,42-44H,3-32H2,1-2H3/t33-,35-,36+,37-,38-/m1/s1
InChIKeyUREJYVIZZWPATM-MQPLVFOPSA-N
XLogP8.58
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.02
LogP ≤ 58.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70444988
N-dodecyl-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanamide
CID 100968021
N-octadecyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanamide
CID 13230937
N-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-hexadecylhexadecanamide
CID 151936284
N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyltetradecanamide
CID 18633872
N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide
CID 18633880
N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide
CID 18633866
N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-octadecyldodecanamide
CID 100968060
N-[(2R,3S,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide
CID 70295231
N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide
CID 18633946
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(methylamino)acetyl]amino]oxan-2-yl]-N-octadecyltetradecanamide
CID 18634188
4-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-oxobutanoic acid
CID 67929330

Frequently Asked Questions

What is the IUPAC name of N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide?
The IUPAC name of N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide (CID 13230943) is N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide.
What is the SMILES notation for N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide?
The canonical SMILES for N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide?
The InChIKey is UREJYVIZZWPATM-MQPLVFOPSA-N. The full InChI is InChI=1S/C38H75NO6/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-39(38-37(44)36(43)35(42)33(32-40)45-38)34(41)30-28-26-24-22-20-14-12-10-8-6-4-2/h33,35-38,40,42-44H,3-32H2,1-2H3/t33-,35-,36+,37-,38-/m1/s1.
What are the key properties of N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide?
N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide has a molecular weight of 642.02 g/mol, XLogP of 8.58, 31 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide is sourced from PubChem (CID 13230943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).