[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

C47H84NO12P — CID 156987312

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 156987312) has the molecular formula C47H84NO12P and a molecular weight of 886.16 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 156987312
• Molecular Formula: C47H84NO12P
• Molecular Weight: 886.16 g/mol
• Exact Mass: 885.57
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)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/C47H84NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-45(51)56-38-41(39-58-61(54,55)57-36-35-48)59-46(52)32-28-24-23-26-30-42-43(50)37-47(53)60-44(42)34-33-40(49)29-25-6-4-2/h9-10,12-13,23,26,33-34,40-44,47,49-50,53H,3-8,11,14-22,24-25,27-32,35-39,48H2,1-2H3,(H,54,55)/b10-9-,13-12-,26-23-,34-33+/t40-,41+,42-,43-,44+,47?/m0/s1
• InChIKey: HVWQTMPMANGTOF-HPIKHIKUSA-N
• XLogP: 9.61
• TPSA: 204.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.16
LogP ≤ 5	9.61
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-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate (CID 156987312) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is HVWQTMPMANGTOF-HPIKHIKUSA-N. The full InChI is InChI=1S/C47H84NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-45(51)56-38-41(39-58-61(54,55)57-36-35-48)59-46(52)32-28-24-23-26-30-42-43(50)37-47(53)60-44(42)34-33-40(49)29-25-6-4-2/h9-10,12-13,23,26,33-34,40-44,47,49-50,53H,3-8,11,14-22,24-25,27-32,35-39,48H2,1-2H3,(H,54,55)/b10-9-,13-12-,26-23-,34-33+/t40-,41+,42-,43-,44+,47?/m0/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 886.16 g/mol, XLogP of 9.61, 39 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-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 156987312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).