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

C40H74NO6P — CID 134727986

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

[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]hexadecyl] dihydrogen phosphate (PubChem CID 134727986) has the molecular formula C40H74NO6P and a molecular weight of 696.01 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]hexadecyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]hexadecyl] dihydrogen phosphate
• PubChem CID: 134727986
• Molecular Formula: C40H74NO6P
• Molecular Weight: 696.01 g/mol
• Exact Mass: 695.53
• IUPAC Name: [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]hexadecyl] 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)CCCCCCCCCCCCC
• InChI: InChI=1S/C40H74NO6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-25-14-12-10-8-6-4-2/h17-18,20-21,23-24,28,30,38-39,42H,3-16,19,22,25-27,29,31-37H2,1-2H3,(H,41,43)(H2,44,45,46)/b18-17+,21-20+,24-23+,30-28+/t38-,39+/m0/s1
• InChIKey: DTPROJQEUIGVKN-MKPMQQASSA-N
• XLogP: 11.35
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.01
LogP ≤ 5	11.35
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 [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]hexadecyl] dihydrogen phosphate?

The IUPAC name of [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]hexadecyl] dihydrogen phosphate (CID 134727986) is [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]hexadecyl] dihydrogen phosphate.

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

The canonical SMILES for [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]hexadecyl] 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)CCCCCCCCCCCCC.

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

The InChIKey is DTPROJQEUIGVKN-MKPMQQASSA-N. The full InChI is InChI=1S/C40H74NO6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-25-14-12-10-8-6-4-2/h17-18,20-21,23-24,28,30,38-39,42H,3-16,19,22,25-27,29,31-37H2,1-2H3,(H,41,43)(H2,44,45,46)/b18-17+,21-20+,24-23+,30-28+/t38-,39+/m0/s1.

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

[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]hexadecyl] dihydrogen phosphate has a molecular weight of 696.01 g/mol, XLogP of 11.35, 35 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]hexadecyl] dihydrogen phosphate is sourced from PubChem (CID 134727986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).