(2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C44H78NO13P — CID 156984868

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156984868) has the molecular formula C44H78NO13P and a molecular weight of 860.08 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156984868
• Molecular Formula: C44H78NO13P
• Molecular Weight: 860.08 g/mol
• Exact Mass: 859.52
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C44H78NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(49)55-32-36(33-56-59(53,54)57-34-39(45)44(51)52)58-43(50)28-24-20-19-22-26-37-38(41(48)31-40(37)47)30-29-35(46)25-21-6-4-2/h10-11,29-30,35-40,46-47H,3-9,12-28,31-34,45H2,1-2H3,(H,51,52)(H,53,54)/b11-10-,30-29+/t35-,36+,37+,38+,39-,40-/m0/s1
• InChIKey: MYIYGIAIEUDZIP-BYPYPLRVSA-N
• XLogP: 8.43
• TPSA: 229.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.08
LogP ≤ 5	8.43
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-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 156984868) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC[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-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is MYIYGIAIEUDZIP-BYPYPLRVSA-N. The full InChI is InChI=1S/C44H78NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(49)55-32-36(33-56-59(53,54)57-34-39(45)44(51)52)58-43(50)28-24-20-19-22-26-37-38(41(48)31-40(37)47)30-29-35(46)25-21-6-4-2/h10-11,29-30,35-40,46-47H,3-9,12-28,31-34,45H2,1-2H3,(H,51,52)(H,53,54)/b11-10-,30-29+/t35-,36+,37+,38+,39-,40-/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 860.08 g/mol, XLogP of 8.43, 38 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-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).