N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide

C25H47NO6 — CID 18595870

IUPACN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide
SMILESC=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C25H47NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)26-22-24(30)23(29)20(19-27)32-25(22)31-18-4-2/h4,20,22-25,27,29-30H,2-3,5-19H2,1H3,(H,26,28)/t20-,22-,23-,24-,25-/m1/s1
InChIKeyHDEHAFHNGVMXOU-KUEHFBCJSA-N
MW457.65 g/mol
LogP3.59
Rot. Bonds19

About N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide (PubChem CID 18595870) has the molecular formula C25H47NO6 and a molecular weight of 457.65 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide
PubChem CID18595870
Molecular FormulaC25H47NO6
Molecular Weight457.65 g/mol
Exact Mass457.34
IUPAC NameN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide
SMILESC=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C25H47NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)26-22-24(30)23(29)20(19-27)32-25(22)31-18-4-2/h4,20,22-25,27,29-30H,2-3,5-19H2,1H3,(H,26,28)/t20-,22-,23-,24-,25-/m1/s1
InChIKeyHDEHAFHNGVMXOU-KUEHFBCJSA-N
XLogP3.59
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.65
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide
CID 18595873
N-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]acetamide
CID 89290998
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
CID 70480518
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]decanamide
CID 155614587
N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide
CID 58091645
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide
CID 123527153
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70985585
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide (CID 18595870) is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide is C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide?
The InChIKey is HDEHAFHNGVMXOU-KUEHFBCJSA-N. The full InChI is InChI=1S/C25H47NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)26-22-24(30)23(29)20(19-27)32-25(22)31-18-4-2/h4,20,22-25,27,29-30H,2-3,5-19H2,1H3,(H,26,28)/t20-,22-,23-,24-,25-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide?
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide has a molecular weight of 457.65 g/mol, XLogP of 3.59, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide is sourced from PubChem (CID 18595870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).