[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate

C45H70O15P2 — CID 165282851

About [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate (PubChem CID 165282851) has the molecular formula C45H70O15P2 and a molecular weight of 912.99 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate
• PubChem CID: 165282851
• Molecular Formula: C45H70O15P2
• Molecular Weight: 912.99 g/mol
• Exact Mass: 912.42
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate
• SMILES: CC/C=C/C=C/C=C\C=C/C=C/CCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCC/C=C/C=C\C=C/C=C/C=C/CC
• InChI: InChI=1S/C45H70O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-24,41-43,46-48H,3-4,25-40H2,1-2H3,(H,51,52)(H,53,54)/b7-5+,8-6+,11-9+,12-10+,15-13-,16-14-,19-17-,20-18-,23-21+,24-22+
• InChIKey: QQEGWJZVIVHTEU-GTVIMTKWSA-N
• XLogP: 8.71
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.99
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate (CID 165282851) is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate is CC/C=C/C=C/C=C\C=C/C=C/CCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCC/C=C/C=C\C=C/C=C/C=C/CC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate?

The InChIKey is QQEGWJZVIVHTEU-GTVIMTKWSA-N. The full InChI is InChI=1S/C45H70O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-24,41-43,46-48H,3-4,25-40H2,1-2H3,(H,51,52)(H,53,54)/b7-5+,8-6+,11-9+,12-10+,15-13-,16-14-,19-17-,20-18-,23-21+,24-22+.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate?

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate has a molecular weight of 912.99 g/mol, XLogP of 8.71, 38 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate is sourced from PubChem (CID 165282851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).