N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide

C40H81NO3 — CID 5283575

IUPACN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,41,44)/t38-,39+/m0/s1
InChIKeySXPRAKSDHOEHIG-ZESVVUHVSA-N
MW624.09 g/mol
LogP12.13
Rot. Bonds37

About N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide (PubChem CID 5283575) has the molecular formula C40H81NO3 and a molecular weight of 624.09 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide
PubChem CID5283575
Molecular FormulaC40H81NO3
Molecular Weight624.09 g/mol
Exact Mass623.62
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,41,44)/t38-,39+/m0/s1
InChIKeySXPRAKSDHOEHIG-ZESVVUHVSA-N
XLogP12.13
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.09
LogP ≤ 512.13
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

Ceramide 3
CID 9898642
Ceramide NG
CID 5283573
N-Palmitoyldihydrosphingomyelin
CID 9939965
SM(d18:0/14:0)
CID 44260138
Hydroxypalmitoyl Sphinganine
CID 9959390
Ceramide AP
CID 44625889
N,N'-Ethylenebis-12-hydroxystearamide
CID 61058
Cer(d18:0/26:0)
CID 644245
N-(hexadecanoyl)-sphinganine
CID 5283572
C20 Dihydroceramide
CID 5283574
N-tetracosanoylsphinganine
CID 5283577
SM(d18:0/18:0)
CID 44260130

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide (CID 5283575) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide is CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide?
The InChIKey is SXPRAKSDHOEHIG-ZESVVUHVSA-N. The full InChI is InChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,41,44)/t38-,39+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide?
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide has a molecular weight of 624.09 g/mol, XLogP of 12.13, 37 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-dihydroxyoctadecan-2-yl]docosanamide is sourced from PubChem (CID 5283575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).