[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate

C43H78NO10P — CID 156988822

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate (PubChem CID 156988822) has the molecular formula C43H78NO10P and a molecular weight of 800.07 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate
• PubChem CID: 156988822
• Molecular Formula: C43H78NO10P
• Molecular Weight: 800.07 g/mol
• Exact Mass: 799.54
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate
• SMILES: CCCCCC/C=C\CCCCCCCC/C=C/O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H78NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-21-25-32-51-38(36-54-55(49,50)53-33-31-44)35-52-43(48)28-24-20-19-23-27-39-40(42(47)34-41(39)46)30-29-37(45)26-22-6-4-2/h10-11,25,29-30,32,37-41,45-46H,3-9,12-24,26-28,31,33-36,44H2,1-2H3,(H,49,50)/b11-10-,30-29+,32-25+/t37-,38+,39+,40+,41-/m0/s1
• InChIKey: TXNWXTCBRRQMAE-JJYNPPELSA-N
• XLogP: 9.57
• TPSA: 174.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.07
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate (CID 156988822) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate is CCCCCC/C=C\CCCCCCCC/C=C/O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate?

The InChIKey is TXNWXTCBRRQMAE-JJYNPPELSA-N. The full InChI is InChI=1S/C43H78NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-21-25-32-51-38(36-54-55(49,50)53-33-31-44)35-52-43(48)28-24-20-19-23-27-39-40(42(47)34-41(39)46)30-29-37(45)26-22-6-4-2/h10-11,25,29-30,32,37-41,45-46H,3-9,12-24,26-28,31,33-36,44H2,1-2H3,(H,49,50)/b11-10-,30-29+,32-25+/t37-,38+,39+,40+,41-/m0/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate has a molecular weight of 800.07 g/mol, XLogP of 9.57, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate is sourced from PubChem (CID 156988822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).