(2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C44H78NO14P — CID 156984803

About (2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156984803) has the molecular formula C44H78NO14P and a molecular weight of 876.07 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156984803
• Molecular Formula: C44H78NO14P
• Molecular Weight: 876.07 g/mol
• Exact Mass: 875.52
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C44H78NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-26-43(51)59-36(32-57-60(54,55)58-33-39(45)44(52)53)31-56-42(50)25-22-21-24-35(47)29-38-37(40(48)30-41(38)49)28-27-34(46)23-19-6-4-2/h10-11,27-28,34,36-41,46,48-49H,3-9,12-26,29-33,45H2,1-2H3,(H,52,53)(H,54,55)/b11-10-,28-27+/t34-,36+,37+,38+,39-,40+,41-/m0/s1
• InChIKey: GKPLTFFDHLKIDI-DEMBTUPBSA-N
• XLogP: 7.40
• TPSA: 249.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	876.07
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156984803) is (2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is GKPLTFFDHLKIDI-DEMBTUPBSA-N. The full InChI is InChI=1S/C44H78NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-26-43(51)59-36(32-57-60(54,55)58-33-39(45)44(52)53)31-56-42(50)25-22-21-24-35(47)29-38-37(40(48)30-41(38)49)28-27-34(46)23-19-6-4-2/h10-11,27-28,34,36-41,46,48-49H,3-9,12-26,29-33,45H2,1-2H3,(H,52,53)(H,54,55)/b11-10-,28-27+/t34-,36+,37+,38+,39-,40+,41-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 876.07 g/mol, XLogP of 7.40, 38 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).