[(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate

C43H79O11P — CID 156971524

About [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate

[(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate (PubChem CID 156971524) has the molecular formula C43H79O11P and a molecular weight of 803.07 g/mol. Its IUPAC name is [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate
• PubChem CID: 156971524
• Molecular Formula: C43H79O11P
• Molecular Weight: 803.07 g/mol
• Exact Mass: 802.54
• IUPAC Name: [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C43H79O11P/c1-4-5-20-26-36(44)30-31-39-38(40(45)32-41(39)46)27-22-18-19-24-29-43(48)54-37(34-53-55(49,50)51)33-52-42(47)28-23-17-15-13-11-9-7-6-8-10-12-14-16-21-25-35(2)3/h18,22,30-31,35-41,44-46H,4-17,19-21,23-29,32-34H2,1-3H3,(H2,49,50,51)/b22-18+,31-30+/t36-,37+,38+,39+,40-,41+/m0/s1
• InChIKey: KKEBBAMPJQBVKI-WVDDCHFOSA-N
• XLogP: 9.42
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.07
LogP ≤ 5	9.42
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-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate?

The IUPAC name of [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate (CID 156971524) is [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate.

What is the SMILES notation for [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate?

The canonical SMILES for [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=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-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate?

The InChIKey is KKEBBAMPJQBVKI-WVDDCHFOSA-N. The full InChI is InChI=1S/C43H79O11P/c1-4-5-20-26-36(44)30-31-39-38(40(45)32-41(39)46)27-22-18-19-24-29-43(48)54-37(34-53-55(49,50)51)33-52-42(47)28-23-17-15-13-11-9-7-6-8-10-12-14-16-21-25-35(2)3/h18,22,30-31,35-41,44-46H,4-17,19-21,23-29,32-34H2,1-3H3,(H2,49,50,51)/b22-18+,31-30+/t36-,37+,38+,39+,40-,41+/m0/s1.

What are the key properties of [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate?

[(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate has a molecular weight of 803.07 g/mol, XLogP of 9.42, 35 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate is sourced from PubChem (CID 156971524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).