N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide

C50H99NO7 — CID 45273283

IUPACN-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-49(56)51-44(43-57-50-47(55)41-46(54)48(42-52)58-50)45(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-48,50,52-55H,3-43H2,1-2H3,(H,51,56)/t44-,45+,46+,47+,48+,50-/m0/s1
InChIKeyXFTWWKOPEFGPIP-AYIWZJAFSA-N
MW826.34 g/mol
LogP12.54
Rot. Bonds44

About N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide

N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide (PubChem CID 45273283) has the molecular formula C50H99NO7 and a molecular weight of 826.34 g/mol. Its IUPAC name is N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide
PubChem CID45273283
Molecular FormulaC50H99NO7
Molecular Weight826.34 g/mol
Exact Mass825.74
IUPAC NameN-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-49(56)51-44(43-57-50-47(55)41-46(54)48(42-52)58-50)45(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-48,50,52-55H,3-43H2,1-2H3,(H,51,56)/t44-,45+,46+,47+,48+,50-/m0/s1
InChIKeyXFTWWKOPEFGPIP-AYIWZJAFSA-N
XLogP12.54
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.34
LogP ≤ 512.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide (CID 45273283) is N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide?
The InChIKey is XFTWWKOPEFGPIP-AYIWZJAFSA-N. The full InChI is InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-49(56)51-44(43-57-50-47(55)41-46(54)48(42-52)58-50)45(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-48,50,52-55H,3-43H2,1-2H3,(H,51,56)/t44-,45+,46+,47+,48+,50-/m0/s1.
What are the key properties of N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide?
N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide has a molecular weight of 826.34 g/mol, XLogP of 12.54, 44 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexacosanamide is sourced from PubChem (CID 45273283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).