[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate

C39H74NO8P — CID 5326730

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate (PubChem CID 5326730) has the molecular formula C39H74NO8P and a molecular weight of 715.99 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate
• PubChem CID: 5326730
• Molecular Formula: C39H74NO8P
• Molecular Weight: 715.99 g/mol
• Exact Mass: 715.52
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,37H,3-9,11,13-15,17,19-36,40H2,1-2H3,(H,43,44)/b12-10+,18-16+/t37-/m1/s1
• InChIKey: SDVNIEVKUKQDTR-NTCIHXOOSA-N
• XLogP: 10.83
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.99
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate (CID 5326730) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate?

The InChIKey is SDVNIEVKUKQDTR-NTCIHXOOSA-N. The full InChI is InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,37H,3-9,11,13-15,17,19-36,40H2,1-2H3,(H,43,44)/b12-10+,18-16+/t37-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate has a molecular weight of 715.99 g/mol, XLogP of 10.83, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate is sourced from PubChem (CID 5326730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).