[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate

C44H78O14P2 — CID 156976058

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 156976058) has the molecular formula C44H78O14P2 and a molecular weight of 893.04 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 156976058
• Molecular Formula: C44H78O14P2
• Molecular Weight: 893.04 g/mol
• Exact Mass: 892.49
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C44H78O14P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-43(46)53-37-40(38-56-60(51,52)55-36-39(45)35-54-59(48,49)50)57-44(47)34-30-26-22-19-20-24-28-32-42-41(58-42)31-27-23-10-8-6-4-2/h14-15,19,22-24,27-28,39-42,45H,3-13,16-18,20-21,25-26,29-38H2,1-2H3,(H,51,52)(H2,48,49,50)/b15-14-,22-19-,27-23-,28-24-/t39-,40+,41?,42?/m0/s1
• InChIKey: LJZCVLVQVJPMQG-XAIAUHCTSA-N
• XLogP: 10.44
• TPSA: 207.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.04
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate (CID 156976058) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is LJZCVLVQVJPMQG-XAIAUHCTSA-N. The full InChI is InChI=1S/C44H78O14P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-43(46)53-37-40(38-56-60(51,52)55-36-39(45)35-54-59(48,49)50)57-44(47)34-30-26-22-19-20-24-28-32-42-41(58-42)31-27-23-10-8-6-4-2/h14-15,19,22-24,27-28,39-42,45H,3-13,16-18,20-21,25-26,29-38H2,1-2H3,(H,51,52)(H2,48,49,50)/b15-14-,22-19-,27-23-,28-24-/t39-,40+,41?,42?/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 893.04 g/mol, XLogP of 10.44, 41 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 156976058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).