[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate

C41H76NO11P — CID 156988551

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate (PubChem CID 156988551) has the molecular formula C41H76NO11P and a molecular weight of 790.03 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate
• PubChem CID: 156988551
• Molecular Formula: C41H76NO11P
• Molecular Weight: 790.03 g/mol
• Exact Mass: 789.52
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate
• SMILES: CCCCCCCCCCCCCC/C=C/O[C@H](COC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H76NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-28-50-36(33-53-54(48,49)52-29-27-42)32-51-41(47)24-20-19-23-35(44)30-38-37(39(45)31-40(38)46)26-25-34(43)22-18-6-4-2/h21,25-26,28,34,36-40,43,45-46H,3-20,22-24,27,29-33,42H2,1-2H3,(H,48,49)/b26-25+,28-21+/t34-,36+,37+,38+,39+,40-/m0/s1
• InChIKey: ZZZDOMGLYQHXLQ-QQZNONLZSA-N
• XLogP: 7.99
• TPSA: 195.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.03
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[(E)-hexadec-1-enoxy]propyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate (CID 156988551) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate.

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

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate is CCCCCCCCCCCCCC/C=C/O[C@H](COC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate?

The InChIKey is ZZZDOMGLYQHXLQ-QQZNONLZSA-N. The full InChI is InChI=1S/C41H76NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-28-50-36(33-53-54(48,49)52-29-27-42)32-51-41(47)24-20-19-23-35(44)30-38-37(39(45)31-40(38)46)26-25-34(43)22-18-6-4-2/h21,25-26,28,34,36-40,43,45-46H,3-20,22-24,27,29-33,42H2,1-2H3,(H,48,49)/b26-25+,28-21+/t34-,36+,37+,38+,39+,40-/m0/s1.

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

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate has a molecular weight of 790.03 g/mol, XLogP of 7.99, 36 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate is sourced from PubChem (CID 156988551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).