N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide

C58H101NO4 — CID 18007087

IUPACN-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(OCc1ccccc1)C(CCCCCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C58H101NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-43-49-57(61)59-55(50-60)58(63-52-54-46-40-37-41-47-54)56(62-51-53-44-38-36-39-45-53)48-42-34-32-30-28-16-14-12-10-8-6-4-2/h36-41,44-47,55-56,58,60H,3-35,42-43,48-52H2,1-2H3,(H,59,61)
InChIKeyPALMZWPPJUAORH-UHFFFAOYSA-N
MW876.45 g/mol
LogP17.11
Rot. Bonds47

About N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide

N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide (PubChem CID 18007087) has the molecular formula C58H101NO4 and a molecular weight of 876.45 g/mol. Its IUPAC name is N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
PubChem CID18007087
Molecular FormulaC58H101NO4
Molecular Weight876.45 g/mol
Exact Mass875.77
IUPAC NameN-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(OCc1ccccc1)C(CCCCCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C58H101NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-43-49-57(61)59-55(50-60)58(63-52-54-46-40-37-41-47-54)56(62-51-53-44-38-36-39-45-53)48-42-34-32-30-28-16-14-12-10-8-6-4-2/h36-41,44-47,55-56,58,60H,3-35,42-43,48-52H2,1-2H3,(H,59,61)
InChIKeyPALMZWPPJUAORH-UHFFFAOYSA-N
XLogP17.11
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds47
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.45
LogP ≤ 517.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-hydroxy-3,4-bis(phenylmethoxy)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-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide
CID 10373645
N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
CID 163299917
N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-phenylundecanamide
CID 163299941
benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate
CID 57085302
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate
CID 102013205
N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 129089035
methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate
CID 10895587
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide
CID 139554578
[(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate
CID 99651045

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide?
The IUPAC name of N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide (CID 18007087) is N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(OCc1ccccc1)C(CCCCCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide?
The InChIKey is PALMZWPPJUAORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H101NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-43-49-57(61)59-55(50-60)58(63-52-54-46-40-37-41-47-54)56(62-51-53-44-38-36-39-45-53)48-42-34-32-30-28-16-14-12-10-8-6-4-2/h36-41,44-47,55-56,58,60H,3-35,42-43,48-52H2,1-2H3,(H,59,61).
What are the key properties of N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide?
N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide has a molecular weight of 876.45 g/mol, XLogP of 17.11, 47 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide is sourced from PubChem (CID 18007087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).