[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate

C49H92NO12P — CID 156987822

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate (PubChem CID 156987822) has the molecular formula C49H92NO12P and a molecular weight of 918.24 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate
• PubChem CID: 156987822
• Molecular Formula: C49H92NO12P
• Molecular Weight: 918.24 g/mol
• Exact Mass: 917.64
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C49H92NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31-48(55)59-39-43(40-61-63(57,58)60-36-35-50)62-49(56)32-28-27-30-42(52)37-45-44(46(53)38-47(45)54)34-33-41(51)29-25-6-4-2/h33-34,41,43-47,51,53-54H,3-32,35-40,50H2,1-2H3,(H,57,58)/b34-33+/t41-,43+,44+,45+,46+,47-/m0/s1
• InChIKey: NMJIUISABRLLDT-QXFDAOSYSA-N
• XLogP: 10.51
• TPSA: 212.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.24
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate (CID 156987822) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC(=O)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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate?

The InChIKey is NMJIUISABRLLDT-QXFDAOSYSA-N. The full InChI is InChI=1S/C49H92NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31-48(55)59-39-43(40-61-63(57,58)60-36-35-50)62-49(56)32-28-27-30-42(52)37-45-44(46(53)38-47(45)54)34-33-41(51)29-25-6-4-2/h33-34,41,43-47,51,53-54H,3-32,35-40,50H2,1-2H3,(H,57,58)/b34-33+/t41-,43+,44+,45+,46+,47-/m0/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate has a molecular weight of 918.24 g/mol, XLogP of 10.51, 44 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxypropyl] tetracosanoate is sourced from PubChem (CID 156987822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).