[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

C45H74O17P2 — CID 156982021

About [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (PubChem CID 156982021) has the molecular formula C45H74O17P2 and a molecular weight of 949.02 g/mol. Its IUPAC name is [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• PubChem CID: 156982021
• Molecular Formula: C45H74O17P2
• Molecular Weight: 949.02 g/mol
• Exact Mass: 948.44
• IUPAC Name: [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C45H74O17P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-36(46)31-29-33-39(48)60-37(34-58-38(47)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-59-64(56,57)62-45-42(51)40(49)41(50)44(43(45)52)61-63(53,54)55/h8,10-11,13-14,16-17,19,23,25,27,30,37,40-45,49-52H,3-7,9,12,15,18,20-22,24,26,28-29,31-35H2,1-2H3,(H,56,57)(H2,53,54,55)/b10-8-,13-11-,16-14-,19-17-,25-23-,30-27+/t37-,40?,41?,42?,43?,44-,45+/m1/s1
• InChIKey: OYGWMKOWMIAOQS-URLLQHALSA-N
• XLogP: 7.24
• TPSA: 273.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	949.02
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (CID 156982021) is [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The InChIKey is OYGWMKOWMIAOQS-URLLQHALSA-N. The full InChI is InChI=1S/C45H74O17P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-36(46)31-29-33-39(48)60-37(34-58-38(47)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-59-64(56,57)62-45-42(51)40(49)41(50)44(43(45)52)61-63(53,54)55/h8,10-11,13-14,16-17,19,23,25,27,30,37,40-45,49-52H,3-7,9,12,15,18,20-22,24,26,28-29,31-35H2,1-2H3,(H,56,57)(H2,53,54,55)/b10-8-,13-11-,16-14-,19-17-,25-23-,30-27+/t37-,40?,41?,42?,43?,44-,45+/m1/s1.

What are the key properties of [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate has a molecular weight of 949.02 g/mol, XLogP of 7.24, 36 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 156982021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).