[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C55H95O12P — CID 165280455

About [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 165280455) has the molecular formula C55H95O12P and a molecular weight of 979.33 g/mol. Its IUPAC name is [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 165280455
• Molecular Formula: C55H95O12P
• Molecular Weight: 979.33 g/mol
• Exact Mass: 978.66
• IUPAC Name: [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C55H95O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-64-46-48(47-65-68(62,63)67-55-53(60)51(58)50(57)52(59)54(55)61)66-49(56)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-22,24-25,30,32,48,50-55,57-61H,3-5,7,9-11,13,16,19,23,26-29,31,33-47H2,1-2H3,(H,62,63)/b8-6-,14-12-,17-15-,20-18-,22-21-,25-24-,32-30-
• InChIKey: QGRCIRXKEFSVRC-FATJVZFQSA-N
• XLogP: 12.09
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	979.33
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 165280455) is [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is QGRCIRXKEFSVRC-FATJVZFQSA-N. The full InChI is InChI=1S/C55H95O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-64-46-48(47-65-68(62,63)67-55-53(60)51(58)50(57)52(59)54(55)61)66-49(56)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-22,24-25,30,32,48,50-55,57-61H,3-5,7,9-11,13,16,19,23,26-29,31,33-47H2,1-2H3,(H,62,63)/b8-6-,14-12-,17-15-,20-18-,22-21-,25-24-,32-30-.

What are the key properties of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 979.33 g/mol, XLogP of 12.09, 44 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 165280455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).