N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide

C39H79NO3 — CID 118797955

IUPACN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C39H79NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-39(43)40-37(35-41)38(42)33-30-27-24-22-21-23-26-29-32-36(3)5-2/h36-38,41-42H,4-35H2,1-3H3,(H,40,43)/t36?,37-,38+/m0/s1
InChIKeyPXJCCYYXAUUXRF-GGJINPDOSA-N
MW610.07 g/mol
LogP11.59
Rot. Bonds35

About N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide

N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide (PubChem CID 118797955) has the molecular formula C39H79NO3 and a molecular weight of 610.07 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide
PubChem CID118797955
Molecular FormulaC39H79NO3
Molecular Weight610.07 g/mol
Exact Mass609.61
IUPAC NameN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C39H79NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-39(43)40-37(35-41)38(42)33-30-27-24-22-21-23-26-29-32-36(3)5-2/h36-38,41-42H,4-35H2,1-3H3,(H,40,43)/t36?,37-,38+/m0/s1
InChIKeyPXJCCYYXAUUXRF-GGJINPDOSA-N
XLogP11.59
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.07
LogP ≤ 511.59
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-dihydroxy-14-methylhexadecan-2-yl]docosanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide (CID 118797955) is N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide is CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide?
The InChIKey is PXJCCYYXAUUXRF-GGJINPDOSA-N. The full InChI is InChI=1S/C39H79NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-39(43)40-37(35-41)38(42)33-30-27-24-22-21-23-26-29-32-36(3)5-2/h36-38,41-42H,4-35H2,1-3H3,(H,40,43)/t36?,37-,38+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide?
N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide has a molecular weight of 610.07 g/mol, XLogP of 11.59, 35 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-dihydroxy-14-methylhexadecan-2-yl]docosanamide is sourced from PubChem (CID 118797955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).