N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide

C42H83NO4 — CID 72715765

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-41,44-46H,3-33,35,37-38H2,1-2H3,(H,43,47)/b36-34+/t39-,40+,41?/m0/s1
InChIKeyWAYLDHLWVYQNSQ-KEFDUYNTSA-N
MW666.13 g/mol
LogP11.65
Rot. Bonds38

About N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide (PubChem CID 72715765) has the molecular formula C42H83NO4 and a molecular weight of 666.13 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide
PubChem CID72715765
Molecular FormulaC42H83NO4
Molecular Weight666.13 g/mol
Exact Mass665.63
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-41,44-46H,3-33,35,37-38H2,1-2H3,(H,43,47)/b36-34+/t39-,40+,41?/m0/s1
InChIKeyWAYLDHLWVYQNSQ-KEFDUYNTSA-N
XLogP11.65
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.13
LogP ≤ 511.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

C16-Ceramide
CID 5283564
N-Palmitoylsphingomyelin
CID 9939941
SM(d18:1/24:1(15Z))
CID 44260126
N-Hexanoylsphingosine
CID 5702613
Cer(d18:1/24:1(15Z))
CID 5283568
C24-Ceramide
CID 5283571
N-Stearoylsphingomyelin
CID 6453725
C8-Ceramide
CID 5702614
C18-Ceramide
CID 5283565
Cer(d18:1/20:0)
CID 5283566
Cer(d18:1/22:0)
CID 5283567
C26 Cer
CID 5283570

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide (CID 72715765) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide?
The InChIKey is WAYLDHLWVYQNSQ-KEFDUYNTSA-N. The full InChI is InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-41,44-46H,3-33,35,37-38H2,1-2H3,(H,43,47)/b36-34+/t39-,40+,41?/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide has a molecular weight of 666.13 g/mol, XLogP of 11.65, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide is sourced from PubChem (CID 72715765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).