(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid

C50H90NO13P — CID 156986982

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156986982) has the molecular formula C50H90NO13P and a molecular weight of 944.24 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156986982
• Molecular Formula: C50H90NO13P
• Molecular Weight: 944.24 g/mol
• Exact Mass: 943.61
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C50H90NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-33-48(55)61-38-42(39-62-65(59,60)63-40-45(51)50(57)58)64-49(56)34-30-26-25-28-32-43-44(47(54)37-46(43)53)36-35-41(52)31-27-6-4-2/h25,28,35-36,41-46,52-53H,3-24,26-27,29-34,37-40,51H2,1-2H3,(H,57,58)(H,59,60)/b28-25-,36-35+/t41-,42+,43+,44+,45-,46-/m0/s1
• InChIKey: UTRCRLVKKQDNQU-WURHZRTDSA-N
• XLogP: 10.77
• TPSA: 229.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 44
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.24
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 156986982) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)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-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is UTRCRLVKKQDNQU-WURHZRTDSA-N. The full InChI is InChI=1S/C50H90NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-33-48(55)61-38-42(39-62-65(59,60)63-40-45(51)50(57)58)64-49(56)34-30-26-25-28-32-43-44(47(54)37-46(43)53)36-35-41(52)31-27-6-4-2/h25,28,35-36,41-46,52-53H,3-24,26-27,29-34,37-40,51H2,1-2H3,(H,57,58)(H,59,60)/b28-25-,36-35+/t41-,42+,43+,44+,45-,46-/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 944.24 g/mol, XLogP of 10.77, 44 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156986982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).