[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C40H69NO4 — CID 71768171

IUPAC[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](NC(C)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C40H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-40(44)45-36-38(41-37(3)42)39(43)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h12,14,18-19,21,23,27,29,32,34,38-39,43H,4-11,13,15-17,20,22,24-26,28,30-31,33,35-36H2,1-3H3,(H,41,42)/b14-12-,19-18-,23-21-,29-27-,34-32+/t38-,39+/m0/s1
InChIKeyCMAAWROGDNJKGL-HLDXBUSGSA-N
MW628.00 g/mol
LogP10.80
Rot. Bonds31

About [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 71768171) has the molecular formula C40H69NO4 and a molecular weight of 628.00 g/mol. Its IUPAC name is [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID71768171
Molecular FormulaC40H69NO4
Molecular Weight628.00 g/mol
Exact Mass627.52
IUPAC Name[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](NC(C)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C40H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-40(44)45-36-38(41-37(3)42)39(43)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h12,14,18-19,21,23,27,29,32,34,38-39,43H,4-11,13,15-17,20,22,24-26,28,30-31,33,35-36H2,1-3H3,(H,41,42)/b14-12-,19-18-,23-21-,29-27-,34-32+/t38-,39+/m0/s1
InChIKeyCMAAWROGDNJKGL-HLDXBUSGSA-N
XLogP10.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.00
LogP ≤ 510.80
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 71768171) is [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](NC(C)=O)[C@H](O)/C=C/CCCCCCCCCCCCC.
What is the InChIKey of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is CMAAWROGDNJKGL-HLDXBUSGSA-N. The full InChI is InChI=1S/C40H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-40(44)45-36-38(41-37(3)42)39(43)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h12,14,18-19,21,23,27,29,32,34,38-39,43H,4-11,13,15-17,20,22,24-26,28,30-31,33,35-36H2,1-3H3,(H,41,42)/b14-12-,19-18-,23-21-,29-27-,34-32+/t38-,39+/m0/s1.
What are the key properties of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 628.00 g/mol, XLogP of 10.80, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 71768171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).