(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide

C42H83NO5 — CID 56662789

IUPAC(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide
SMILESCCCCC/C=C/CCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,38-41,44-47H,3-11,13,15-37H2,1-2H3,(H,43,48)/b14-12+/t38-,39+,40+,41-/m0/s1
InChIKeySOZSUYGVBDXLLZ-HSMPPUOJSA-N
MW682.13 g/mol
LogP10.63
Rot. Bonds38

About (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide

(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide (PubChem CID 56662789) has the molecular formula C42H83NO5 and a molecular weight of 682.13 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide
PubChem CID56662789
Molecular FormulaC42H83NO5
Molecular Weight682.13 g/mol
Exact Mass681.63
IUPAC Name(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide
SMILESCCCCC/C=C/CCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,38-41,44-47H,3-11,13,15-37H2,1-2H3,(H,43,48)/b14-12+/t38-,39+,40+,41-/m0/s1
InChIKeySOZSUYGVBDXLLZ-HSMPPUOJSA-N
XLogP10.63
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.13
LogP ≤ 510.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide?
The IUPAC name of (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide (CID 56662789) is (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide.
What is the SMILES notation for (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide?
The canonical SMILES for (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide is CCCCC/C=C/CCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide?
The InChIKey is SOZSUYGVBDXLLZ-HSMPPUOJSA-N. The full InChI is InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,38-41,44-47H,3-11,13,15-37H2,1-2H3,(H,43,48)/b14-12+/t38-,39+,40+,41-/m0/s1.
What are the key properties of (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide?
(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide has a molecular weight of 682.13 g/mol, XLogP of 10.63, 38 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide is sourced from PubChem (CID 56662789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).