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

C33H65NO8 — CID 10175383

IUPACN-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide
SMILESCCCCCCCCCCCCCCCCN(CC(O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CCCCCCC
InChIInChI=1S/C33H65NO8/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-34(29(37)22-20-18-8-6-4-2)24-27(36)26-41-33-32(40)31(39)30(38)28(25-35)42-33/h27-28,30-33,35-36,38-40H,3-26H2,1-2H3/t27?,28-,30-,31+,32-,33?/m1/s1
InChIKeyJNWNZIXUXZATQV-BNXQXPRUSA-N
MW603.88 g/mol
LogP4.83
Rot. Bonds27

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

N-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide (PubChem CID 10175383) has the molecular formula C33H65NO8 and a molecular weight of 603.88 g/mol. Its IUPAC name is N-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide.

Molecular Properties

Compound NameN-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide
PubChem CID10175383
Molecular FormulaC33H65NO8
Molecular Weight603.88 g/mol
Exact Mass603.47
IUPAC NameN-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide
SMILESCCCCCCCCCCCCCCCCN(CC(O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CCCCCCC
InChIInChI=1S/C33H65NO8/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-34(29(37)22-20-18-8-6-4-2)24-27(36)26-41-33-32(40)31(39)30(38)28(25-35)42-33/h27-28,30-33,35-36,38-40H,3-26H2,1-2H3/t27?,28-,30-,31+,32-,33?/m1/s1
InChIKeyJNWNZIXUXZATQV-BNXQXPRUSA-N
XLogP4.83
TPSA139.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.88
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide
CID 57004280
N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide
CID 10311727
N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide
CID 67778999
[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 171353184
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] decanoate
CID 71086923
(2S,3R,4S,5S,6R)-2-(2-hydroxyheptoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70127201
6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid
CID 101127531
[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] hexadecanoate
CID 162881390
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate
CID 71516386
sodium 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoate
CID 101127530
sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate
CID 101127532
(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide?
The IUPAC name of N-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide (CID 10175383) is N-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide.
What is the SMILES notation for N-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide?
The canonical SMILES for N-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide is CCCCCCCCCCCCCCCCN(CC(O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CCCCCCC.
What is the InChIKey of N-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide?
The InChIKey is JNWNZIXUXZATQV-BNXQXPRUSA-N. The full InChI is InChI=1S/C33H65NO8/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-34(29(37)22-20-18-8-6-4-2)24-27(36)26-41-33-32(40)31(39)30(38)28(25-35)42-33/h27-28,30-33,35-36,38-40H,3-26H2,1-2H3/t27?,28-,30-,31+,32-,33?/m1/s1.
What are the key properties of N-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide?
N-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide has a molecular weight of 603.88 g/mol, XLogP of 4.83, 27 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide is sourced from PubChem (CID 10175383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).