[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

C41H72NO9P — CID 156964807

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (PubChem CID 156964807) has the molecular formula C41H72NO9P and a molecular weight of 754.00 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• PubChem CID: 156964807
• Molecular Formula: C41H72NO9P
• Molecular Weight: 754.00 g/mol
• Exact Mass: 753.49
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H72NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-25-29-33-41(45)51-39(37-50-52(46,47)49-35-34-42)36-48-40(44)32-28-24-21-19-16-17-20-23-27-31-38(43)30-26-6-4-2/h9-10,12-13,20,23,27,31,39H,3-8,11,14-19,21-22,24-26,28-30,32-37,42H2,1-2H3,(H,46,47)/b10-9-,13-12-,23-20-,31-27+/t39-/m1/s1
• InChIKey: WUPHIPQIOZBPQW-NNOZUUPWSA-N
• XLogP: 10.34
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.00
LogP ≤ 5	10.34
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (CID 156964807) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The InChIKey is WUPHIPQIOZBPQW-NNOZUUPWSA-N. The full InChI is InChI=1S/C41H72NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-25-29-33-41(45)51-39(37-50-52(46,47)49-35-34-42)36-48-40(44)32-28-24-21-19-16-17-20-23-27-31-38(43)30-26-6-4-2/h9-10,12-13,20,23,27,31,39H,3-8,11,14-19,21-22,24-26,28-30,32-37,42H2,1-2H3,(H,46,47)/b10-9-,13-12-,23-20-,31-27+/t39-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate has a molecular weight of 754.00 g/mol, XLogP of 10.34, 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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is sourced from PubChem (CID 156964807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).