[1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

C59H101O12P — CID 165213707

About [1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

[1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 165213707) has the molecular formula C59H101O12P and a molecular weight of 1033.42 g/mol. Its IUPAC name is [1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 165213707
• Molecular Formula: C59H101O12P
• Molecular Weight: 1033.42 g/mol
• Exact Mass: 1032.70
• IUPAC Name: [1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C59H101O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-68-50-52(51-69-72(66,67)71-59-57(64)55(62)54(61)56(63)58(59)65)70-53(60)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,27,29,33,35,52,54-59,61-65H,3-4,6,8-10,12,14-15,20-21,26,28,30-32,34,36-51H2,1-2H3,(H,66,67)/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,29-27-,35-33-
• InChIKey: GBLMSSSHAKDDQH-MFEBTZFHSA-N
• XLogP: 13.43
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 47
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1033.42
LogP ≤ 5	13.43
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-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 165213707) is [1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for [1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for [1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is GBLMSSSHAKDDQH-MFEBTZFHSA-N. The full InChI is InChI=1S/C59H101O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-68-50-52(51-69-72(66,67)71-59-57(64)55(62)54(61)56(63)58(59)65)70-53(60)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,27,29,33,35,52,54-59,61-65H,3-4,6,8-10,12,14-15,20-21,26,28,30-32,34,36-51H2,1-2H3,(H,66,67)/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,29-27-,35-33-.

What are the key properties of [1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

[1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 1033.42 g/mol, XLogP of 13.43, 47 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 165213707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).