[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate

C43H78NO11P — CID 156988869

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate (PubChem CID 156988869) has the molecular formula C43H78NO11P and a molecular weight of 816.07 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate
• PubChem CID: 156988869
• Molecular Formula: C43H78NO11P
• Molecular Weight: 816.07 g/mol
• Exact Mass: 815.53
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate
• SMILES: CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C43H78NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-21-25-32-51-35-38(36-53-56(49,50)52-33-31-44)54-42(47)28-24-20-19-23-27-39-40(46)34-43(48)55-41(39)30-29-37(45)26-22-6-4-2/h12-13,19,23,25,29-30,32,37-41,43,45-46,48H,3-11,14-18,20-22,24,26-28,31,33-36,44H2,1-2H3,(H,49,50)/b13-12-,23-19-,30-29+,32-25-/t37-,38+,39-,40-,41+,43?/m0/s1
• InChIKey: YQILDDZIDRNBMH-PHWQCZMASA-N
• XLogP: 8.87
• TPSA: 187.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.07
LogP ≤ 5	8.87
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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate (CID 156988869) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate is CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate?

The InChIKey is YQILDDZIDRNBMH-PHWQCZMASA-N. The full InChI is InChI=1S/C43H78NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-21-25-32-51-35-38(36-53-56(49,50)52-33-31-44)54-42(47)28-24-20-19-23-27-39-40(46)34-43(48)55-41(39)30-29-37(45)26-22-6-4-2/h12-13,19,23,25,29-30,32,37-41,43,45-46,48H,3-11,14-18,20-22,24,26-28,31,33-36,44H2,1-2H3,(H,49,50)/b13-12-,23-19-,30-29+,32-25-/t37-,38+,39-,40-,41+,43?/m0/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate has a molecular weight of 816.07 g/mol, XLogP of 8.87, 36 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-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate is sourced from PubChem (CID 156988869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).