N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide

C51H100N2O9 — CID 10418230

IUPACN-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C51H100N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-38-46(57)53-43(40-61-51-47(52-42(4)55)50(60)49(59)45(39-54)62-51)48(58)44(56)37-34-31-28-25-23-22-24-27-30-33-36-41(2)3/h41,43-45,47-51,54,56,58-60H,5-40H2,1-4H3,(H,52,55)(H,53,57)/t43-,44+,45+,47+,48-,49+,50+,51+/m0/s1
InChIKeySHMPNUYBXPERCP-LRFGCXAWSA-N
MW885.37 g/mol
LogP10.09
Rot. Bonds43

About N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide

N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide (PubChem CID 10418230) has the molecular formula C51H100N2O9 and a molecular weight of 885.37 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide
PubChem CID10418230
Molecular FormulaC51H100N2O9
Molecular Weight885.37 g/mol
Exact Mass884.74
IUPAC NameN-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C51H100N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-38-46(57)53-43(40-61-51-47(52-42(4)55)50(60)49(59)45(39-54)62-51)48(58)44(56)37-34-31-28-25-23-22-24-27-30-33-36-41(2)3/h41,43-45,47-51,54,56,58-60H,5-40H2,1-4H3,(H,52,55)(H,53,57)/t43-,44+,45+,47+,48-,49+,50+,51+/m0/s1
InChIKeySHMPNUYBXPERCP-LRFGCXAWSA-N
XLogP10.09
TPSA177.81 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.37
LogP ≤ 510.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide
CID 162847361
(2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxydocosanamide
CID 10033591
N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide
CID 163115479
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]heptanamide
CID 59426749
N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide
CID 175230606
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]tetracosanamide
CID 74391743
N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide
CID 174029271
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexacosanamide
CID 164796599
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide
CID 56615789
N-[(3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
CID 90977498
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]tetracosanamide
CID 72982355
N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide
CID 67653475

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide?
The IUPAC name of N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide (CID 10418230) is N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide?
The canonical SMILES for N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide?
The InChIKey is SHMPNUYBXPERCP-LRFGCXAWSA-N. The full InChI is InChI=1S/C51H100N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-38-46(57)53-43(40-61-51-47(52-42(4)55)50(60)49(59)45(39-54)62-51)48(58)44(56)37-34-31-28-25-23-22-24-27-30-33-36-41(2)3/h41,43-45,47-51,54,56,58-60H,5-40H2,1-4H3,(H,52,55)(H,53,57)/t43-,44+,45+,47+,48-,49+,50+,51+/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide?
N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide has a molecular weight of 885.37 g/mol, XLogP of 10.09, 43 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide is sourced from PubChem (CID 10418230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).