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

C47H79O14P — CID 156980715

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

[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 156980715) has the molecular formula C47H79O14P and a molecular weight of 899.11 g/mol. Its IUPAC name is [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 156980715
• Molecular Formula: C47H79O14P
• Molecular Weight: 899.11 g/mol
• Exact Mass: 898.52
• IUPAC Name: [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C47H79O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-23-25-29-33-38(48)32-28-24-21-10-8-6-4-2/h6,8,14-15,17-18,20-22,24,28,32,38-39,42-48,51-55H,3-5,7,9-13,16,19,23,25-27,29-31,33-37H2,1-2H3,(H,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: CZWSYDBYOWECIW-VKSAPRTRSA-N
• XLogP: 7.69
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	899.11
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 156980715) is [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

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

The canonical SMILES for [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.

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

The InChIKey is CZWSYDBYOWECIW-VKSAPRTRSA-N. The full InChI is InChI=1S/C47H79O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-23-25-29-33-38(48)32-28-24-21-10-8-6-4-2/h6,8,14-15,17-18,20-22,24,28,32,38-39,42-48,51-55H,3-5,7,9-13,16,19,23,25-27,29-31,33-37H2,1-2H3,(H,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)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 899.11 g/mol, XLogP of 7.69, 36 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 156980715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).