[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C47H78O17P2 — CID 156983478

About [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 156983478) has the molecular formula C47H78O17P2 and a molecular weight of 977.07 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 156983478
• Molecular Formula: C47H78O17P2
• Molecular Weight: 977.07 g/mol
• Exact Mass: 976.47
• IUPAC Name: [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (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[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC
• InChI: InChI=1S/C47H78O17P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30-34-40(49)60-36-39(62-41(50)35-31-27-23-25-29-33-38(48)32-28-24-21-10-8-6-4-2)37-61-66(58,59)64-47-44(53)42(51)43(52)46(45(47)54)63-65(55,56)57/h5,7,11-12,14-15,17-18,21,24,28,32,39,42-47,51-54H,3-4,6,8-10,13,16,19-20,22-23,25-27,29-31,33-37H2,1-2H3,(H,58,59)(H2,55,56,57)/b7-5-,12-11-,15-14-,18-17-,24-21-,32-28+/t39-,42?,43?,44?,45?,46-,47+/m1/s1
• InChIKey: KRTYLPYDIVQXKH-ZWWNIPFKSA-N
• XLogP: 8.02
• TPSA: 273.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	977.07
LogP ≤ 5	8.02
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)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 156983478) is [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (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[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is KRTYLPYDIVQXKH-ZWWNIPFKSA-N. The full InChI is InChI=1S/C47H78O17P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30-34-40(49)60-36-39(62-41(50)35-31-27-23-25-29-33-38(48)32-28-24-21-10-8-6-4-2)37-61-66(58,59)64-47-44(53)42(51)43(52)46(45(47)54)63-65(55,56)57/h5,7,11-12,14-15,17-18,21,24,28,32,39,42-47,51-54H,3-4,6,8-10,13,16,19-20,22-23,25-27,29-31,33-37H2,1-2H3,(H,58,59)(H2,55,56,57)/b7-5-,12-11-,15-14-,18-17-,24-21-,32-28+/t39-,42?,43?,44?,45?,46-,47+/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 977.07 g/mol, XLogP of 8.02, 38 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156983478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).