[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C43H72NO9P — CID 156964859

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 156964859) has the molecular formula C43H72NO9P and a molecular weight of 778.02 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• PubChem CID: 156964859
• Molecular Formula: C43H72NO9P
• Molecular Weight: 778.02 g/mol
• Exact Mass: 777.49
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\CC1OC1C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H72NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30-34-43(46)52-39(38-51-54(47,48)50-36-35-44)37-49-42(45)33-29-26-25-28-32-41-40(53-41)31-27-23-21-19-12-10-8-6-4-2/h11-13,15-16,18-20,23,25,27-28,39-41H,3-10,14,17,21-22,24,26,29-38,44H2,1-2H3,(H,47,48)/b13-11-,16-15-,19-12-,20-18-,27-23-,28-25-/t39-,40?,41?/m1/s1
• InChIKey: QVCYPJGTLPZFDT-WZGUJARCSA-N
• XLogP: 10.48
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.02
LogP ≤ 5	10.48
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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 156964859) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\CC1OC1C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The InChIKey is QVCYPJGTLPZFDT-WZGUJARCSA-N. The full InChI is InChI=1S/C43H72NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30-34-43(46)52-39(38-51-54(47,48)50-36-35-44)37-49-42(45)33-29-26-25-28-32-41-40(53-41)31-27-23-21-19-12-10-8-6-4-2/h11-13,15-16,18-20,23,25,27-28,39-41H,3-10,14,17,21-22,24,26,29-38,44H2,1-2H3,(H,47,48)/b13-11-,16-15-,19-12-,20-18-,27-23-,28-25-/t39-,40?,41?/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 778.02 g/mol, XLogP of 10.48, 36 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 156964859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).