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

C39H77NO8 — CID 22857942

IUPACN-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide
SMILESCCCCCCCCCCCCCCCCN(CC(O)CC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O)CCCCCCCCCCCC
InChIInChI=1S/C39H77NO8/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-40(30-32(42)29-34-36(44)38(46)37(45)35(31-41)48-34)39(47)33(43)27-25-23-21-19-14-12-10-8-6-4-2/h32-38,41-46H,3-31H2,1-2H3/t32?,33?,34?,35-,36+,37-,38-/m1/s1
InChIKeyFVAFEKSFWYORRU-QZBQTEHPSA-N
MW688.04 g/mol
LogP6.56
Rot. Bonds32

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

N-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide (PubChem CID 22857942) has the molecular formula C39H77NO8 and a molecular weight of 688.04 g/mol. Its IUPAC name is N-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide.

Molecular Properties

Compound NameN-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide
PubChem CID22857942
Molecular FormulaC39H77NO8
Molecular Weight688.04 g/mol
Exact Mass687.56
IUPAC NameN-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide
SMILESCCCCCCCCCCCCCCCCN(CC(O)CC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O)CCCCCCCCCCCC
InChIInChI=1S/C39H77NO8/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-40(30-32(42)29-34-36(44)38(46)37(45)35(31-41)48-34)39(47)33(43)27-25-23-21-19-14-12-10-8-6-4-2/h32-38,41-46H,3-31H2,1-2H3/t32?,33?,34?,35-,36+,37-,38-/m1/s1
InChIKeyFVAFEKSFWYORRU-QZBQTEHPSA-N
XLogP6.56
TPSA150.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.04
LogP ≤ 56.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide
CID 67778999
N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide
CID 10311727
N,N-didodecyl-2-hydroxyoctadecanamide
CID 175541857
N-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide
CID 10175383
ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate
CID 18601736
N-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide
CID 54055972
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
N-(2,3-dihydroxypropyl)-N-hexadecyl-2-methylheptanamide
CID 10310351
2-hydroxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanamide
CID 101452624
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-(2-hydroxyheptyl)-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10138137

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide?
The IUPAC name of N-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide (CID 22857942) is N-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide.
What is the SMILES notation for N-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide?
The canonical SMILES for N-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide is CCCCCCCCCCCCCCCCN(CC(O)CC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O)CCCCCCCCCCCC.
What is the InChIKey of N-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide?
The InChIKey is FVAFEKSFWYORRU-QZBQTEHPSA-N. The full InChI is InChI=1S/C39H77NO8/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-40(30-32(42)29-34-36(44)38(46)37(45)35(31-41)48-34)39(47)33(43)27-25-23-21-19-14-12-10-8-6-4-2/h32-38,41-46H,3-31H2,1-2H3/t32?,33?,34?,35-,36+,37-,38-/m1/s1.
What are the key properties of N-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide?
N-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide has a molecular weight of 688.04 g/mol, XLogP of 6.56, 32 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide is sourced from PubChem (CID 22857942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).