N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide

C39H79NO3 — CID 134766399

IUPACN-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H79NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,40,43)/t37-,38+/m0/s1
InChIKeySFKADONSKZJVNN-QPPIDDCLSA-N
MW610.07 g/mol
LogP11.74
Rot. Bonds36

About N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide

N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide (PubChem CID 134766399) has the molecular formula C39H79NO3 and a molecular weight of 610.07 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide
PubChem CID134766399
Molecular FormulaC39H79NO3
Molecular Weight610.07 g/mol
Exact Mass609.61
IUPAC NameN-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H79NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,40,43)/t37-,38+/m0/s1
InChIKeySFKADONSKZJVNN-QPPIDDCLSA-N
XLogP11.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.07
LogP ≤ 511.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide 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-dihydroxynonadecan-2-yl)triacontanamide
CID 138226713
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
N-(1,3-dihydroxyhexacosan-2-yl)pentatriacontanamide
CID 138142315

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide (CID 134766399) is N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide?
The InChIKey is SFKADONSKZJVNN-QPPIDDCLSA-N. The full InChI is InChI=1S/C39H79NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,40,43)/t37-,38+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide?
N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide has a molecular weight of 610.07 g/mol, XLogP of 11.74, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide is sourced from PubChem (CID 134766399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).