[3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C45H72O15P2 — CID 165324511

About [3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 165324511) has the molecular formula C45H72O15P2 and a molecular weight of 915.00 g/mol. Its IUPAC name is [3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 165324511
• Molecular Formula: C45H72O15P2
• Molecular Weight: 915.00 g/mol
• Exact Mass: 914.43
• IUPAC Name: [3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CC/C=C/C=C/C=C\C=C/C=C/CCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C45H72O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-45(50)56-36-42(47)38-58-62(53,54)60-40-43(48)39-59-61(51,52)57-37-41(46)35-55-44(49)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h6,8,10-14,16-18,20-23,25-28,41-43,46-48H,3-5,7,9,15,19,24,29-40H2,1-2H3,(H,51,52)(H,53,54)/b8-6+,12-10+,13-11-,16-14-,18-17-,22-20-,23-21-,27-25+,28-26-
• InChIKey: XTFBRXBUFKGPGM-JZBXGAMFSA-N
• XLogP: 8.93
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.00
LogP ≤ 5	8.93
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 165324511) is [3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CC/C=C/C=C/C=C\C=C/C=C/CCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is XTFBRXBUFKGPGM-JZBXGAMFSA-N. The full InChI is InChI=1S/C45H72O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-45(50)56-36-42(47)38-58-62(53,54)60-40-43(48)39-59-61(51,52)57-37-41(46)35-55-44(49)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h6,8,10-14,16-18,20-23,25-28,41-43,46-48H,3-5,7,9,15,19,24,29-40H2,1-2H3,(H,51,52)(H,53,54)/b8-6+,12-10+,13-11-,16-14-,18-17-,22-20-,23-21-,27-25+,28-26-.

What are the key properties of [3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 915.00 g/mol, XLogP of 8.93, 39 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[3-[(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 165324511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).