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

C42H85NO3 — CID 5283577

IUPACN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1
InChIKeyBPLYVSYSBPLDOA-WVILEFPPSA-N
MW652.15 g/mol
LogP12.91
Rot. Bonds39

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

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide (PubChem CID 5283577) has the molecular formula C42H85NO3 and a molecular weight of 652.15 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide
PubChem CID5283577
Molecular FormulaC42H85NO3
Molecular Weight652.15 g/mol
Exact Mass651.65
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1
InChIKeyBPLYVSYSBPLDOA-WVILEFPPSA-N
XLogP12.91
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.15
LogP ≤ 512.91
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
Cer(d18:0/26:0)
CID 644245
N-(hexadecanoyl)-sphinganine
CID 5283572
C20 Dihydroceramide
CID 5283574
N-(docosanoyl)-sphinganine
CID 5283575
SM(d18:0/24:0)
CID 44260134
SM(d18:0/14:0)
CID 44260138
Hydroxypalmitoyl Sphinganine
CID 9959390
Ceramide AP
CID 44625889
CerP(d18:0/16:0)
CID 5283582

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide (CID 5283577) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide?
The InChIKey is BPLYVSYSBPLDOA-WVILEFPPSA-N. The full InChI is InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide?
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide has a molecular weight of 652.15 g/mol, XLogP of 12.91, 39 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]tetracosanamide is sourced from PubChem (CID 5283577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).