[(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C47H80O17P2 — CID 156983205

About [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 156983205) has the molecular formula C47H80O17P2 and a molecular weight of 979.09 g/mol. Its IUPAC name is [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 156983205
• Molecular Formula: C47H80O17P2
• Molecular Weight: 979.09 g/mol
• Exact Mass: 978.49
• IUPAC Name: [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CC/C=C/C/C=C/C=C/C(O)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)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C47H80O17P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-31-35-41(50)62-39(36-60-40(49)34-30-27-23-25-29-33-38(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/h6,8,14-15,17-18,20-22,24,28,32,38-39,42-48,51-54H,3-5,7,9-13,16,19,23,25-27,29-31,33-37H2,1-2H3,(H,58,59)(H2,55,56,57)/b8-6+,15-14-,18-17-,22-20-,24-21+,32-28+/t38?,39-,42?,43?,44?,45?,46-,47+/m1/s1
• InChIKey: GPLFXJJDJRPFKB-VDIWKSSQSA-N
• XLogP: 7.81
• TPSA: 276.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	979.09
LogP ≤ 5	7.81
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 156983205) is [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CC/C=C/C/C=C/C=C/C(O)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)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is GPLFXJJDJRPFKB-VDIWKSSQSA-N. The full InChI is InChI=1S/C47H80O17P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-31-35-41(50)62-39(36-60-40(49)34-30-27-23-25-29-33-38(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/h6,8,14-15,17-18,20-22,24,28,32,38-39,42-48,51-54H,3-5,7,9-13,16,19,23,25-27,29-31,33-37H2,1-2H3,(H,58,59)(H2,55,56,57)/b8-6+,15-14-,18-17-,22-20-,24-21+,32-28+/t38?,39-,42?,43?,44?,45?,46-,47+/m1/s1.

What are the key properties of [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 979.09 g/mol, XLogP of 7.81, 38 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 156983205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).