[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

C41H70NO11P — CID 156964412

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (PubChem CID 156964412) has the molecular formula C41H70NO11P and a molecular weight of 783.98 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• PubChem CID: 156964412
• Molecular Formula: C41H70NO11P
• Molecular Weight: 783.98 g/mol
• Exact Mass: 783.47
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H70NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-30-40(46)50-34-37(35-52-54(48,49)51-33-32-42)53-41(47)31-25-29-39(45)38(44)28-23-19-17-16-18-22-27-36(43)26-21-6-4-2/h6,10-11,16-19,21-23,27-28,36-39,43-45H,3-5,7-9,12-15,20,24-26,29-35,42H2,1-2H3,(H,48,49)/b11-10-,18-16+,19-17-,21-6-,27-22+,28-23-/t36-,37+,38+,39+/m0/s1
• InChIKey: ZAAGDRXSIBSGQB-YKHZEAJWSA-N
• XLogP: 7.63
• TPSA: 195.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.98
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (CID 156964412) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The InChIKey is ZAAGDRXSIBSGQB-YKHZEAJWSA-N. The full InChI is InChI=1S/C41H70NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-30-40(46)50-34-37(35-52-54(48,49)51-33-32-42)53-41(47)31-25-29-39(45)38(44)28-23-19-17-16-18-22-27-36(43)26-21-6-4-2/h6,10-11,16-19,21-23,27-28,36-39,43-45H,3-5,7-9,12-15,20,24-26,29-35,42H2,1-2H3,(H,48,49)/b11-10-,18-16+,19-17-,21-6-,27-22+,28-23-/t36-,37+,38+,39+/m0/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate has a molecular weight of 783.98 g/mol, XLogP of 7.63, 35 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is sourced from PubChem (CID 156964412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).