N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide

C48H97NO7 — CID 73228503

IUPACN-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COCC(O)C(O)CO)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C48H97NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(54)49-43(41-56-42-46(53)45(52)40-50)48(55)44(51)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48,50-53,55H,3-42H2,1-2H3,(H,49,54)
InChIKeyGTOMOXXXXFKRQV-UHFFFAOYSA-N
MW800.30 g/mol
LogP11.40
Rot. Bonds46

About N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide

N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide (PubChem CID 73228503) has the molecular formula C48H97NO7 and a molecular weight of 800.30 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide
PubChem CID73228503
Molecular FormulaC48H97NO7
Molecular Weight800.30 g/mol
Exact Mass799.73
IUPAC NameN-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COCC(O)C(O)CO)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C48H97NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(54)49-43(41-56-42-46(53)45(52)40-50)48(55)44(51)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48,50-53,55H,3-42H2,1-2H3,(H,49,54)
InChIKeyGTOMOXXXXFKRQV-UHFFFAOYSA-N
XLogP11.40
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.30
LogP ≤ 511.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-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

Related Compounds

N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
CID 138234481
N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide
CID 138278154
N-(1,3,4-trihydroxytricosan-2-yl)henicosanamide
CID 138160564
N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide
CID 138140757
N-(1,3,4-trihydroxypentacosan-2-yl)tetracosanamide
CID 138192562
N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
CID 138120937
N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide
CID 138126539
N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide
CID 138280089
N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide
CID 138254129
N-(1,3,4-trihydroxyheptacosan-2-yl)tricosanamide
CID 138236790
N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide
CID 138239368
N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide
CID 138121774

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide?
The IUPAC name of N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide (CID 73228503) is N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COCC(O)C(O)CO)C(O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide?
The InChIKey is GTOMOXXXXFKRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H97NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(54)49-43(41-56-42-46(53)45(52)40-50)48(55)44(51)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48,50-53,55H,3-42H2,1-2H3,(H,49,54).
What are the key properties of N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide?
N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide has a molecular weight of 800.30 g/mol, XLogP of 11.40, 46 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydroxy-1-(2,3,4-trihydroxybutoxy)octadecan-2-yl]hexacosanamide is sourced from PubChem (CID 73228503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).