[(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate

C42H75O11P — CID 156971415

About [(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate

[(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate (PubChem CID 156971415) has the molecular formula C42H75O11P and a molecular weight of 787.02 g/mol. Its IUPAC name is [(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate
• PubChem CID: 156971415
• Molecular Formula: C42H75O11P
• Molecular Weight: 787.02 g/mol
• Exact Mass: 786.50
• IUPAC Name: [(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H75O11P/c1-4-5-19-25-35(43)29-30-38-37(39(44)31-40(38)45)26-21-17-18-22-27-41(46)51-32-36(33-52-54(48,49)50)53-42(47)28-23-16-14-12-10-8-6-7-9-11-13-15-20-24-34(2)3/h17,21,29-30,34-38,40,43,45H,4-16,18-20,22-28,31-33H2,1-3H3,(H2,48,49,50)/b21-17-,30-29+/t35-,36+,37+,38+,40+/m0/s1
• InChIKey: ZRBGOECJJOSITQ-CVWXQYHJSA-N
• XLogP: 9.24
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.02
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate?

The IUPAC name of [(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate (CID 156971415) is [(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate.

What is the SMILES notation for [(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate?

The canonical SMILES for [(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate?

The InChIKey is ZRBGOECJJOSITQ-CVWXQYHJSA-N. The full InChI is InChI=1S/C42H75O11P/c1-4-5-19-25-35(43)29-30-38-37(39(44)31-40(38)45)26-21-17-18-22-27-41(46)51-32-36(33-52-54(48,49)50)53-42(47)28-23-16-14-12-10-8-6-7-9-11-13-15-20-24-34(2)3/h17,21,29-30,34-38,40,43,45H,4-16,18-20,22-28,31-33H2,1-3H3,(H2,48,49,50)/b21-17-,30-29+/t35-,36+,37+,38+,40+/m0/s1.

What are the key properties of [(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate?

[(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate has a molecular weight of 787.02 g/mol, XLogP of 9.24, 34 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate is sourced from PubChem (CID 156971415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).