[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate

C48H81O13P — CID 134769308

About [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate (PubChem CID 134769308) has the molecular formula C48H81O13P and a molecular weight of 897.14 g/mol. Its IUPAC name is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate.

Molecular Properties

• Compound Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate
• PubChem CID: 134769308
• Molecular Formula: C48H81O13P
• Molecular Weight: 897.14 g/mol
• Exact Mass: 896.54
• IUPAC Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C48H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,27,31,33,40,43-48,51-55H,3-4,6,8-10,12,14-16,19,22-23,25-26,28-30,32,34-39H2,1-2H3,(H,56,57)/b7-5+,13-11+,18-17+,21-20+,27-24+,33-31+/t40?,43?,44-,45?,46?,47?,48?/m0/s1
• InChIKey: TZJMMWMAFLTLQZ-MYKFHGEVSA-N
• XLogP: 9.11
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	897.14
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	6
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 [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate?

The IUPAC name of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate (CID 134769308) is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate.

What is the SMILES notation for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate?

The canonical SMILES for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate?

The InChIKey is TZJMMWMAFLTLQZ-MYKFHGEVSA-N. The full InChI is InChI=1S/C48H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,27,31,33,40,43-48,51-55H,3-4,6,8-10,12,14-16,19,22-23,25-26,28-30,32,34-39H2,1-2H3,(H,56,57)/b7-5+,13-11+,18-17+,21-20+,27-24+,33-31+/t40?,43?,44-,45?,46?,47?,48?/m0/s1.

What are the key properties of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate?

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate has a molecular weight of 897.14 g/mol, XLogP of 9.11, 37 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate is sourced from PubChem (CID 134769308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).