[(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate

C42H76NO6P — CID 134781856

About [(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate

[(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate (PubChem CID 134781856) has the molecular formula C42H76NO6P and a molecular weight of 722.05 g/mol. Its IUPAC name is [(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate
• PubChem CID: 134781856
• Molecular Formula: C42H76NO6P
• Molecular Weight: 722.05 g/mol
• Exact Mass: 721.54
• IUPAC Name: [(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C42H76NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h18-19,21-22,24,26,30,32,35,37,40-41,44H,3-17,20,23,25,27-29,31,33-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/b19-18+,22-21+,26-24+,32-30+,37-35+/t40-,41+/m0/s1
• InChIKey: YMYIHCTUGKBFTG-PLYBJDRUSA-N
• XLogP: 11.90
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.05
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate?

The IUPAC name of [(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate (CID 134781856) is [(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate.

What is the SMILES notation for [(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate?

The canonical SMILES for [(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)/C=C/CCCCCCCCCCCCC.

What is the InChIKey of [(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate?

The InChIKey is YMYIHCTUGKBFTG-PLYBJDRUSA-N. The full InChI is InChI=1S/C42H76NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h18-19,21-22,24,26,30,32,35,37,40-41,44H,3-17,20,23,25,27-29,31,33-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/b19-18+,22-21+,26-24+,32-30+,37-35+/t40-,41+/m0/s1.

What are the key properties of [(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate?

[(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate has a molecular weight of 722.05 g/mol, XLogP of 11.90, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate is sourced from PubChem (CID 134781856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).