[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C43H70NO9P — CID 156965950

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 156965950) has the molecular formula C43H70NO9P and a molecular weight of 776.00 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 156965950
• Molecular Formula: C43H70NO9P
• Molecular Weight: 776.00 g/mol
• Exact Mass: 775.48
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C43H70NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-24-21-18-19-22-25-29-33-40(45)32-28-6-4-2/h5,7,9-10,12-13,15-16,20,22-23,25,29,33,41H,3-4,6,8,11,14,17-19,21,24,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b7-5-,10-9-,13-12-,16-15-,23-20-,25-22-,33-29+/t41-/m1/s1
• InChIKey: IVBMMBFWSFYADJ-DCLWDSCDSA-N
• XLogP: 10.45
• TPSA: 151.45 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	776.00
LogP ≤ 5	10.45
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,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 156965950) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is IVBMMBFWSFYADJ-DCLWDSCDSA-N. The full InChI is InChI=1S/C43H70NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-24-21-18-19-22-25-29-33-40(45)32-28-6-4-2/h5,7,9-10,12-13,15-16,20,22-23,25,29,33,41H,3-4,6,8,11,14,17-19,21,24,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b7-5-,10-9-,13-12-,16-15-,23-20-,25-22-,33-29+/t41-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 776.00 g/mol, XLogP of 10.45, 36 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,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 156965950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).