[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

C45H78O17P2 — CID 156981876

About [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156981876) has the molecular formula C45H78O17P2 and a molecular weight of 953.05 g/mol. Its IUPAC name is [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156981876
• Molecular Formula: C45H78O17P2
• Molecular Weight: 953.05 g/mol
• Exact Mass: 952.47
• IUPAC Name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O
• InChI: InChI=1S/C45H78O17P2/c1-2-3-4-5-6-7-8-14-18-21-24-27-30-33-39(48)60-37(36-59-64(56,57)62-45-42(51)40(49)41(50)44(43(45)52)61-63(53,54)55)35-58-38(47)32-29-26-23-20-17-15-12-10-9-11-13-16-19-22-25-28-31-34-46/h7-9,11-12,15-16,19-20,23,37,40-46,49-52H,2-6,10,13-14,17-18,21-22,24-36H2,1H3,(H,56,57)(H2,53,54,55)/b8-7-,11-9-,15-12-,19-16-,23-20-/t37-,40?,41?,42?,43?,44-,45+/m1/s1
• InChIKey: DBCUTJSGDQGDBR-YTUGXPPVSA-N
• XLogP: 7.25
• TPSA: 276.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	953.05
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	8
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (CID 156981876) is [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O.

What is the InChIKey of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is DBCUTJSGDQGDBR-YTUGXPPVSA-N. The full InChI is InChI=1S/C45H78O17P2/c1-2-3-4-5-6-7-8-14-18-21-24-27-30-33-39(48)60-37(36-59-64(56,57)62-45-42(51)40(49)41(50)44(43(45)52)61-63(53,54)55)35-58-38(47)32-29-26-23-20-17-15-12-10-9-11-13-16-19-22-25-28-31-34-46/h7-9,11-12,15-16,19-20,23,37,40-46,49-52H,2-6,10,13-14,17-18,21-22,24-36H2,1H3,(H,56,57)(H2,53,54,55)/b8-7-,11-9-,15-12-,19-16-,23-20-/t37-,40?,41?,42?,43?,44-,45+/m1/s1.

What are the key properties of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 953.05 g/mol, XLogP of 7.25, 38 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156981876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).