(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C44H70NO12P — CID 156985118

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156985118) has the molecular formula C44H70NO12P and a molecular weight of 836.01 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156985118
• Molecular Formula: C44H70NO12P
• Molecular Weight: 836.01 g/mol
• Exact Mass: 835.46
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C44H70NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(48)54-33-38(34-55-58(52,53)56-35-40(45)44(50)51)57-43(49)28-24-20-19-22-25-36-29-32-41(47)39(36)31-30-37(46)26-21-6-4-2/h9-10,12-13,15-16,19,22,29-32,36-40,46H,3-8,11,14,17-18,20-21,23-28,33-35,45H2,1-2H3,(H,50,51)(H,52,53)/b10-9-,13-12-,16-15-,22-19-,31-30+/t36-,37-,38+,39+,40-/m0/s1
• InChIKey: MQPTWSJVTNWFJJ-NJYCNOOHSA-N
• XLogP: 8.56
• TPSA: 208.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.01
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 156985118) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is MQPTWSJVTNWFJJ-NJYCNOOHSA-N. The full InChI is InChI=1S/C44H70NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(48)54-33-38(34-55-58(52,53)56-35-40(45)44(50)51)57-43(49)28-24-20-19-22-25-36-29-32-41(47)39(36)31-30-37(46)26-21-6-4-2/h9-10,12-13,15-16,19,22,29-32,36-40,46H,3-8,11,14,17-18,20-21,23-28,33-35,45H2,1-2H3,(H,50,51)(H,52,53)/b10-9-,13-12-,16-15-,22-19-,31-30+/t36-,37-,38+,39+,40-/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 836.01 g/mol, XLogP of 8.56, 35 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156985118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).