[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate

C39H70NO8P — CID 134721476

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate (PubChem CID 134721476) has the molecular formula C39H70NO8P and a molecular weight of 711.96 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
• PubChem CID: 134721476
• Molecular Formula: C39H70NO8P
• Molecular Weight: 711.96 g/mol
• Exact Mass: 711.48
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37H,3-4,6,8-10,12,15,19-36,40H2,1-2H3,(H,43,44)/b7-5+,13-11+,16-14+,18-17+/t37-/m1/s1
• InChIKey: BMBUWKNHXZNMFT-WRSVUOJXSA-N
• XLogP: 10.38
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.96
LogP ≤ 5	10.38
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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate (CID 134721476) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The InChIKey is BMBUWKNHXZNMFT-WRSVUOJXSA-N. The full InChI is InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37H,3-4,6,8-10,12,15,19-36,40H2,1-2H3,(H,43,44)/b7-5+,13-11+,16-14+,18-17+/t37-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate has a molecular weight of 711.96 g/mol, XLogP of 10.38, 35 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 134721476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).