[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]propyl] (Z)-tetradec-9-enoate

C39H72NO11P — CID 156964127

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]heptanoyloxy]propyl] (Z)-tetradec-9-enoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]propyl] (Z)-tetradec-9-enoate (PubChem CID 156964127) has the molecular formula C39H72NO11P and a molecular weight of 761.97 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]heptanoyloxy]propyl] (Z)-tetradec-9-enoate.

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]heptanoyloxy]propyl] (Z)-tetradec-9-enoate
• PubChem CID: 156964127
• Molecular Formula: C39H72NO11P
• Molecular Weight: 761.97 g/mol
• Exact Mass: 761.48
• 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]heptanoyloxy]propyl] (Z)-tetradec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C39H72NO11P/c1-3-5-7-8-9-10-11-12-13-14-19-23-38(44)48-30-33(31-50-52(46,47)49-28-27-40)51-39(45)24-20-16-15-18-22-34-35(37(43)29-36(34)42)26-25-32(41)21-17-6-4-2/h8-9,25-26,32-37,41-43H,3-7,10-24,27-31,40H2,1-2H3,(H,46,47)/b9-8-,26-25+/t32-,33+,34+,35+,36-,37+/m0/s1
• InChIKey: BMTUIEPNBVVOGP-XTEQUKNXSA-N
• XLogP: 7.21
• TPSA: 195.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.97
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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]heptanoyloxy]propyl] (Z)-tetradec-9-enoate?

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]heptanoyloxy]propyl] (Z)-tetradec-9-enoate (CID 156964127) 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]heptanoyloxy]propyl] (Z)-tetradec-9-enoate.

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]heptanoyloxy]propyl] (Z)-tetradec-9-enoate?

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]heptanoyloxy]propyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC[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]heptanoyloxy]propyl] (Z)-tetradec-9-enoate?

The InChIKey is BMTUIEPNBVVOGP-XTEQUKNXSA-N. The full InChI is InChI=1S/C39H72NO11P/c1-3-5-7-8-9-10-11-12-13-14-19-23-38(44)48-30-33(31-50-52(46,47)49-28-27-40)51-39(45)24-20-16-15-18-22-34-35(37(43)29-36(34)42)26-25-32(41)21-17-6-4-2/h8-9,25-26,32-37,41-43H,3-7,10-24,27-31,40H2,1-2H3,(H,46,47)/b9-8-,26-25+/t32-,33+,34+,35+,36-,37+/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]heptanoyloxy]propyl] (Z)-tetradec-9-enoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]propyl] (Z)-tetradec-9-enoate has a molecular weight of 761.97 g/mol, XLogP of 7.21, 33 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-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]propyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 156964127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).