N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide

C38H77NO3 — CID 101190385

IUPACN-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-38(42)39-36(32-31-35-40)37(41)33-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1
InChIKeyGRSVPSDLFLTDDB-PQQNNWGCSA-N
MW596.04 g/mol
LogP11.35
Rot. Bonds35

About N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide

N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide (PubChem CID 101190385) has the molecular formula C38H77NO3 and a molecular weight of 596.04 g/mol. Its IUPAC name is N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide.

Molecular Properties

Compound NameN-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide
PubChem CID101190385
Molecular FormulaC38H77NO3
Molecular Weight596.04 g/mol
Exact Mass595.59
IUPAC NameN-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-38(42)39-36(32-31-35-40)37(41)33-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1
InChIKeyGRSVPSDLFLTDDB-PQQNNWGCSA-N
XLogP11.35
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.04
LogP ≤ 511.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxynonadecan-2-yl)triacontanamide
CID 138226713
N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide
CID 134766399
N-(1,3-dihydroxytetradecan-2-yl)nonadecanamide
CID 132994093
N-(1,3-dihydroxyhexadecan-2-yl)hexadecanamide
CID 18006680
N-(1,3-dihydroxynonacosan-2-yl)heptadecanamide
CID 138282108
N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide
CID 138249759
N-(1,3-dihydroxytricosan-2-yl)dotetracontanamide
CID 138129007
N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide
CID 138311427
N-(1,3-dihydroxytriacontan-2-yl)hexadecanamide
CID 138180792
N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide
CID 138221385
N-(1,3-dihydroxytetradecan-2-yl)hentriacontanamide
CID 138137610
N-(1,3-dihydroxyoctacosan-2-yl)hexadecanamide
CID 138148821

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide?
The IUPAC name of N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide (CID 101190385) is N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide.
What is the SMILES notation for N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide?
The canonical SMILES for N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide?
The InChIKey is GRSVPSDLFLTDDB-PQQNNWGCSA-N. The full InChI is InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-38(42)39-36(32-31-35-40)37(41)33-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1.
What are the key properties of N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide?
N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide has a molecular weight of 596.04 g/mol, XLogP of 11.35, 35 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide is sourced from PubChem (CID 101190385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).