[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C45H74NO9P — CID 156987061

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 156987061) has the molecular formula C45H74NO9P and a molecular weight of 804.06 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• PubChem CID: 156987061
• Molecular Formula: C45H74NO9P
• Molecular Weight: 804.06 g/mol
• Exact Mass: 803.51
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H74NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36-45(49)55-43(41-54-56(50,51)53-39-38-46)40-52-44(48)37-33-35-42(47)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-23,26-29,31,34,42-43,47H,3-4,6,8-10,12,14-16,19,24-25,30,32-33,35-41,46H2,1-2H3,(H,50,51)/b7-5-,13-11-,18-17-,22-20-,23-21+,28-26-,29-27+,34-31+/t42?,43-/m1/s1
• InChIKey: XAAIXBVHTBRFAZ-PKIFYIQDSA-N
• XLogP: 10.80
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.06
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	3
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 156987061) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The InChIKey is XAAIXBVHTBRFAZ-PKIFYIQDSA-N. The full InChI is InChI=1S/C45H74NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36-45(49)55-43(41-54-56(50,51)53-39-38-46)40-52-44(48)37-33-35-42(47)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-23,26-29,31,34,42-43,47H,3-4,6,8-10,12,14-16,19,24-25,30,32-33,35-41,46H2,1-2H3,(H,50,51)/b7-5-,13-11-,18-17-,22-20-,23-21+,28-26-,29-27+,34-31+/t42?,43-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 804.06 g/mol, XLogP of 10.80, 37 rotatable bonds, 3 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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 156987061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).