[(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate

C35H61O11P — CID 156966454

About [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate

[(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate (PubChem CID 156966454) has the molecular formula C35H61O11P and a molecular weight of 688.84 g/mol. Its IUPAC name is [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate
• PubChem CID: 156966454
• Molecular Formula: C35H61O11P
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.40
• IUPAC Name: [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)C/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C35H61O11P/c1-3-5-7-8-9-10-11-12-13-14-16-21-34(39)44-26-29(27-45-47(41,42)43)46-35(40)22-18-17-20-30-31(33(38)25-32(30)37)24-23-28(36)19-15-6-4-2/h8-9,17-18,23-24,28-33,36-38H,3-7,10-16,19-22,25-27H2,1-2H3,(H2,41,42,43)/b9-8-,18-17-,24-23+/t28-,29-,30+,31-,32+,33-/m1/s1
• InChIKey: GNAFFPSUEJSNMU-DXNAEKGHSA-N
• XLogP: 6.22
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	6.22
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)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate?

The IUPAC name of [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate (CID 156966454) is [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate.

What is the SMILES notation for [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate?

The canonical SMILES for [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)C/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O.

What is the InChIKey of [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate?

The InChIKey is GNAFFPSUEJSNMU-DXNAEKGHSA-N. The full InChI is InChI=1S/C35H61O11P/c1-3-5-7-8-9-10-11-12-13-14-16-21-34(39)44-26-29(27-45-47(41,42)43)46-35(40)22-18-17-20-30-31(33(38)25-32(30)37)24-23-28(36)19-15-6-4-2/h8-9,17-18,23-24,28-33,36-38H,3-7,10-16,19-22,25-27H2,1-2H3,(H2,41,42,43)/b9-8-,18-17-,24-23+/t28-,29-,30+,31-,32+,33-/m1/s1.

What are the key properties of [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate?

[(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate has a molecular weight of 688.84 g/mol, XLogP of 6.22, 27 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 156966454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).