[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate

C45H72NO9P — CID 156965908

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156965908) has the molecular formula C45H72NO9P and a molecular weight of 802.04 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156965908
• Molecular Formula: C45H72NO9P
• Molecular Weight: 802.04 g/mol
• Exact Mass: 801.49
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate
• 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)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](O)CC
• InChI: InChI=1S/C45H72NO9P/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35-42(47)4-2/h5-6,8-9,11-12,14,16-20,24-29,42-43,47H,3-4,7,10,13,15,21-23,30-41,46H2,1-2H3,(H,50,51)/b6-5-,9-8-,12-11-,18-14-,19-16-,20-17-,27-24-,28-25-,29-26-/t42-,43-/m1/s1
• InChIKey: BNXOTIRDAKMSAD-JBGRSJGSSA-N
• XLogP: 10.57
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.04
LogP ≤ 5	10.57
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate (CID 156965908) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate 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)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](O)CC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is BNXOTIRDAKMSAD-JBGRSJGSSA-N. The full InChI is InChI=1S/C45H72NO9P/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35-42(47)4-2/h5-6,8-9,11-12,14,16-20,24-29,42-43,47H,3-4,7,10,13,15,21-23,30-41,46H2,1-2H3,(H,50,51)/b6-5-,9-8-,12-11-,18-14-,19-16-,20-17-,27-24-,28-25-,29-26-/t42-,43-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 802.04 g/mol, XLogP of 10.57, 36 rotatable bonds, 3 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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156965908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).