[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate

C39H74NO8P — CID 134732913

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate (PubChem CID 134732913) has the molecular formula C39H74NO8P and a molecular weight of 715.99 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate
• PubChem CID: 134732913
• Molecular Formula: C39H74NO8P
• Molecular Weight: 715.99 g/mol
• Exact Mass: 715.52
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate
• SMILES: CCCCCCCC/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C39H74NO8P/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/h19,21-22,24,37H,3-18,20,23,25-36,40H2,1-2H3,(H,43,44)/b21-19+,24-22+/t37-/m1/s1
• InChIKey: GMHDQDSCRRFTMO-IIKYHTQRSA-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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate (CID 134732913) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate is CCCCCCCC/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C/CCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate?

The InChIKey is GMHDQDSCRRFTMO-IIKYHTQRSA-N. The full InChI is InChI=1S/C39H74NO8P/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/h19,21-22,24,37H,3-18,20,23,25-36,40H2,1-2H3,(H,43,44)/b21-19+,24-22+/t37-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate 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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate is sourced from PubChem (CID 134732913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).