[(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] 18-methylnonadecanoate

C41H75O11P — CID 156971538

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] 18-methylnonadecanoate

[(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] 18-methylnonadecanoate (PubChem CID 156971538) has the molecular formula C41H75O11P and a molecular weight of 775.01 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] 18-methylnonadecanoate.

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] 18-methylnonadecanoate
• PubChem CID: 156971538
• Molecular Formula: C41H75O11P
• Molecular Weight: 775.01 g/mol
• Exact Mass: 774.50
• 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] 18-methylnonadecanoate
• SMILES: CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C41H75O11P/c1-4-5-18-24-34(42)28-29-37-36(38(43)30-39(37)44)25-21-22-27-41(46)52-35(32-51-53(47,48)49)31-50-40(45)26-20-17-15-13-11-9-7-6-8-10-12-14-16-19-23-33(2)3/h21-22,28-29,33-39,42-44H,4-20,23-27,30-32H2,1-3H3,(H2,47,48,49)/b22-21-,29-28+/t34-,35-,36+,37-,38+,39-/m1/s1
• InChIKey: HADCDKPALLOECU-PDFZLBESSA-N
• XLogP: 8.64
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.01
LogP ≤ 5	8.64
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] 18-methylnonadecanoate?

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] 18-methylnonadecanoate (CID 156971538) 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] 18-methylnonadecanoate.

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] 18-methylnonadecanoate?

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] 18-methylnonadecanoate is CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O)[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] 18-methylnonadecanoate?

The InChIKey is HADCDKPALLOECU-PDFZLBESSA-N. The full InChI is InChI=1S/C41H75O11P/c1-4-5-18-24-34(42)28-29-37-36(38(43)30-39(37)44)25-21-22-27-41(46)52-35(32-51-53(47,48)49)31-50-40(45)26-20-17-15-13-11-9-7-6-8-10-12-14-16-19-23-33(2)3/h21-22,28-29,33-39,42-44H,4-20,23-27,30-32H2,1-3H3,(H2,47,48,49)/b22-21-,29-28+/t34-,35-,36+,37-,38+,39-/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] 18-methylnonadecanoate?

[(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] 18-methylnonadecanoate has a molecular weight of 775.01 g/mol, XLogP of 8.64, 33 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] 18-methylnonadecanoate is sourced from PubChem (CID 156971538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).