(2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C50H94NO13P — CID 156987051

About (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156987051) has the molecular formula C50H94NO13P and a molecular weight of 948.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156987051
• Molecular Formula: C50H94NO13P
• Molecular Weight: 948.27 g/mol
• Exact Mass: 947.65
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C50H94NO13P/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/h35-36,41-47,52-54H,3-34,37-40,51H2,1-2H3,(H,57,58)(H,59,60)/b36-35+/t41-,42+,43+,44+,45-,46-,47+/m0/s1
• InChIKey: IHIRABPXASSWKA-DXGGIFCCSA-N
• XLogP: 10.78
• TPSA: 232.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	948.27
LogP ≤ 5	10.78
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156987051) is (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is IHIRABPXASSWKA-DXGGIFCCSA-N. The full InChI is InChI=1S/C50H94NO13P/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/h35-36,41-47,52-54H,3-34,37-40,51H2,1-2H3,(H,57,58)(H,59,60)/b36-35+/t41-,42+,43+,44+,45-,46-,47+/m0/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 948.27 g/mol, XLogP of 10.78, 45 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156987051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).