[(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate

C34H61O11P — CID 156970816

About [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate

[(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate (PubChem CID 156970816) has the molecular formula C34H61O11P and a molecular weight of 676.83 g/mol. Its IUPAC name is [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate
• PubChem CID: 156970816
• Molecular Formula: C34H61O11P
• Molecular Weight: 676.83 g/mol
• Exact Mass: 676.40
• IUPAC Name: [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate
• SMILES: CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C34H61O11P/c1-4-5-11-17-27(35)21-22-30-29(31(36)23-32(30)37)18-14-15-19-33(38)43-24-28(25-44-46(40,41)42)45-34(39)20-13-10-8-6-7-9-12-16-26(2)3/h14-15,21-22,26-32,35-37H,4-13,16-20,23-25H2,1-3H3,(H2,40,41,42)/b15-14-,22-21+/t27-,28-,29+,30-,31+,32-/m1/s1
• InChIKey: WFKPMMUONBWLRL-URKFYYKISA-N
• XLogP: 5.91
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.83
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
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)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate?

The IUPAC name of [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate (CID 156970816) is [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate.

What is the SMILES notation for [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate?

The canonical SMILES for [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate is CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate?

The InChIKey is WFKPMMUONBWLRL-URKFYYKISA-N. The full InChI is InChI=1S/C34H61O11P/c1-4-5-11-17-27(35)21-22-30-29(31(36)23-32(30)37)18-14-15-19-33(38)43-24-28(25-44-46(40,41)42)45-34(39)20-13-10-8-6-7-9-12-16-26(2)3/h14-15,21-22,26-32,35-37H,4-13,16-20,23-25H2,1-3H3,(H2,40,41,42)/b15-14-,22-21+/t27-,28-,29+,30-,31+,32-/m1/s1.

What are the key properties of [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate?

[(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate has a molecular weight of 676.83 g/mol, XLogP of 5.91, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropan-2-yl] 11-methyldodecanoate is sourced from PubChem (CID 156970816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).