(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C44H74NO13P — CID 156984844

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156984844) has the molecular formula C44H74NO13P and a molecular weight of 856.04 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156984844
• Molecular Formula: C44H74NO13P
• Molecular Weight: 856.04 g/mol
• Exact Mass: 855.49
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• 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)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C44H74NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-32-42(49)55-34-38(35-56-59(53,54)57-36-39(45)44(51)52)58-43(50)33-27-31-41(48)40(47)30-25-21-19-18-20-24-29-37(46)28-23-6-4-2/h6,10-11,18-21,23-25,29-30,37-41,46-48H,3-5,7-9,12-17,22,26-28,31-36,45H2,1-2H3,(H,51,52)(H,53,54)/b11-10-,20-18+,21-19-,23-6-,29-24+,30-25-/t37-,38+,39-,40+,41+/m0/s1
• InChIKey: MUWHJAFYUALLBZ-BNRYALQSSA-N
• XLogP: 7.86
• TPSA: 232.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	856.04
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 156984844) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid 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)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is MUWHJAFYUALLBZ-BNRYALQSSA-N. The full InChI is InChI=1S/C44H74NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-32-42(49)55-34-38(35-56-59(53,54)57-36-39(45)44(51)52)58-43(50)33-27-31-41(48)40(47)30-25-21-19-18-20-24-29-37(46)28-23-6-4-2/h6,10-11,18-21,23-25,29-30,37-41,46-48H,3-5,7-9,12-17,22,26-28,31-36,45H2,1-2H3,(H,51,52)(H,53,54)/b11-10-,20-18+,21-19-,23-6-,29-24+,30-25-/t37-,38+,39-,40+,41+/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 856.04 g/mol, XLogP of 7.86, 38 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).