[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C43H74NO9P — CID 156964754

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 156964754) has the molecular formula C43H74NO9P and a molecular weight of 780.04 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 156964754
• Molecular Formula: C43H74NO9P
• Molecular Weight: 780.04 g/mol
• Exact Mass: 779.51
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\CC1OC1C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C43H74NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-26-25-28-32-41-40(53-41)31-27-23-21-19-12-10-8-6-4-2/h11-13,15-16,19,23,25,27-28,39-41H,3-10,14,17-18,20-22,24,26,29-38,44H2,1-2H3,(H,47,48)/b13-11-,16-15-,19-12-,27-23-,28-25-/t39-,40?,41?/m1/s1
• InChIKey: HOEMLHRZXDPVOH-VJBCAVEGSA-N
• XLogP: 10.70
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.04
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 156964754) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\CC1OC1C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is HOEMLHRZXDPVOH-VJBCAVEGSA-N. The full InChI is InChI=1S/C43H74NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-26-25-28-32-41-40(53-41)31-27-23-21-19-12-10-8-6-4-2/h11-13,15-16,19,23,25,27-28,39-41H,3-10,14,17-18,20-22,24,26,29-38,44H2,1-2H3,(H,47,48)/b13-11-,16-15-,19-12-,27-23-,28-25-/t39-,40?,41?/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 780.04 g/mol, XLogP of 10.70, 37 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 156964754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).