N-tetracosanoylphytosphingosine

C42H85NO4 — CID 10462091

IUPACN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChIInChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1
InChIKeyZESJDNWGTANZCC-LFVSMIGWSA-N
MW668.10 g/mol
LogP16.60
Rot. Bonds39

About N-tetracosanoylphytosphingosine

N-tetracosanoylphytosphingosine (PubChem CID 10462091) has the molecular formula C42H85NO4 and a molecular weight of 668.10 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide.

Molecular Properties

Compound NameN-tetracosanoylphytosphingosine
PubChem CID10462091
Molecular FormulaC42H85NO4
Molecular Weight668.10 g/mol
Exact Mass667.65
IUPAC NameN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChIInChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1
InChIKeyZESJDNWGTANZCC-LFVSMIGWSA-N
XLogP16.60
TPSA89.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms47
Complexity615

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.10
LogP ≤ 516.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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
Ceramide NP
CID 57378373
Cer(d18:0/26:0)
CID 644245
N-(hexadecanoyl)-sphinganine
CID 5283572
C20 Dihydroceramide
CID 5283574
N-(docosanoyl)-sphinganine
CID 5283575
N-tetracosanoylsphinganine
CID 5283577
Hydroxypalmitoyl Sphinganine
CID 9959390
Ceramide AP
CID 44625889
CerP(d18:0/16:0)
CID 5283582
N-(tetradecanoyl)-sphinganine
CID 10255824

Frequently Asked Questions

What is the IUPAC name of N-tetracosanoylphytosphingosine?
The IUPAC name of N-tetracosanoylphytosphingosine (CID 10462091) is N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide.
What is the SMILES notation for N-tetracosanoylphytosphingosine?
The canonical SMILES for N-tetracosanoylphytosphingosine is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O.
What is the InChIKey of N-tetracosanoylphytosphingosine?
The InChIKey is ZESJDNWGTANZCC-LFVSMIGWSA-N. The full InChI is InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1.
What are the key properties of N-tetracosanoylphytosphingosine?
N-tetracosanoylphytosphingosine has a molecular weight of 668.10 g/mol, XLogP of 16.60, 39 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tetracosanoylphytosphingosine is sourced from PubChem (CID 10462091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).