[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate

C38H74NO8P — CID 52924188

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate (PubChem CID 52924188) has the molecular formula C38H74NO8P and a molecular weight of 703.98 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate
• PubChem CID: 52924188
• Molecular Formula: C38H74NO8P
• Molecular Weight: 703.98 g/mol
• Exact Mass: 703.52
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,36H,3-11,13,15-35,39H2,1-2H3,(H,42,43)/b14-12-/t36-/m1/s1
• InChIKey: MFWZIRCFPKIVEX-PKAFBKPJSA-N
• XLogP: 10.66
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.98
LogP ≤ 5	10.66
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-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate (CID 52924188) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate is CCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate?

The InChIKey is MFWZIRCFPKIVEX-PKAFBKPJSA-N. The full InChI is InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,36H,3-11,13,15-35,39H2,1-2H3,(H,42,43)/b14-12-/t36-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate has a molecular weight of 703.98 g/mol, XLogP of 10.66, 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-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 52924188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).