[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate

C45H76NO8P — CID 134751455

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134751455) has the molecular formula C45H76NO8P and a molecular weight of 790.08 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134751455
• Molecular Formula: C45H76NO8P
• Molecular Weight: 790.08 g/mol
• Exact Mass: 789.53
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,18-21,24-27,30,32,43H,3-6,8,10-12,14,16-17,22-23,28-29,31,33-42,46H2,1-2H3,(H,49,50)/b9-7+,15-13+,20-18+,21-19+,26-24+,27-25+,32-30+/t43-/m1/s1
• InChIKey: MZRUZZYXQTWNMU-TVMZPBFBSA-N
• XLogP: 12.05
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.08
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134751455) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate is CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is MZRUZZYXQTWNMU-TVMZPBFBSA-N. The full InChI is InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,18-21,24-27,30,32,43H,3-6,8,10-12,14,16-17,22-23,28-29,31,33-42,46H2,1-2H3,(H,49,50)/b9-7+,15-13+,20-18+,21-19+,26-24+,27-25+,32-30+/t43-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 790.08 g/mol, XLogP of 12.05, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134751455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).