[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate

C39H72NO11P — CID 156963958

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate (PubChem CID 156963958) has the molecular formula C39H72NO11P and a molecular weight of 761.97 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate
• PubChem CID: 156963958
• Molecular Formula: C39H72NO11P
• Molecular Weight: 761.97 g/mol
• Exact Mass: 761.48
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/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/C39H72NO11P/c1-3-5-7-8-9-10-11-12-13-14-20-24-39(45)51-33(31-50-52(46,47)49-28-27-40)30-48-38(44)23-19-16-15-18-22-34-35(37(43)29-36(34)42)26-25-32(41)21-17-6-4-2/h15,18,25-26,32-37,41-43H,3-14,16-17,19-24,27-31,40H2,1-2H3,(H,46,47)/b18-15+,26-25+/t32-,33+,34+,35+,36-,37+/m0/s1
• InChIKey: SYXXQVSNMICIFS-DHEHXYITSA-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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate (CID 156963958) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate?

The InChIKey is SYXXQVSNMICIFS-DHEHXYITSA-N. The full InChI is InChI=1S/C39H72NO11P/c1-3-5-7-8-9-10-11-12-13-14-20-24-39(45)51-33(31-50-52(46,47)49-28-27-40)30-48-38(44)23-19-16-15-18-22-34-35(37(43)29-36(34)42)26-25-32(41)21-17-6-4-2/h15,18,25-26,32-37,41-43H,3-14,16-17,19-24,27-31,40H2,1-2H3,(H,46,47)/b18-15+,26-25+/t32-,33+,34+,35+,36-,37+/m0/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate 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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 156963958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).