[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

C47H82O17P2 — CID 156983103

About [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 156983103) has the molecular formula C47H82O17P2 and a molecular weight of 981.10 g/mol. Its IUPAC name is [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 156983103
• Molecular Formula: C47H82O17P2
• Molecular Weight: 981.10 g/mol
• Exact Mass: 980.50
• IUPAC Name: [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CC/C=C/CC(O)/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)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C47H82O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-24-27-31-35-41(50)62-39(36-60-40(49)34-30-26-23-21-18-19-22-25-29-33-38(48)32-28-6-4-2)37-61-66(58,59)64-47-44(53)42(51)43(52)46(45(47)54)63-65(55,56)57/h6,9-10,12-13,22,25,28-29,33,38-39,42-48,51-54H,3-5,7-8,11,14-21,23-24,26-27,30-32,34-37H2,1-2H3,(H,58,59)(H2,55,56,57)/b10-9-,13-12-,25-22+,28-6+,33-29+/t38?,39-,42?,43?,44?,45?,46-,47+/m1/s1
• InChIKey: AUPWJFDTXVGUDR-RYWOCKRUSA-N
• XLogP: 8.03
• TPSA: 276.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	981.10
LogP ≤ 5	8.03
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-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (CID 156983103) is [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate is CC/C=C/CC(O)/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)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is AUPWJFDTXVGUDR-RYWOCKRUSA-N. The full InChI is InChI=1S/C47H82O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-24-27-31-35-41(50)62-39(36-60-40(49)34-30-26-23-21-18-19-22-25-29-33-38(48)32-28-6-4-2)37-61-66(58,59)64-47-44(53)42(51)43(52)46(45(47)54)63-65(55,56)57/h6,9-10,12-13,22,25,28-29,33,38-39,42-48,51-54H,3-5,7-8,11,14-21,23-24,26-27,30-32,34-37H2,1-2H3,(H,58,59)(H2,55,56,57)/b10-9-,13-12-,25-22+,28-6+,33-29+/t38?,39-,42?,43?,44?,45?,46-,47+/m1/s1.

What are the key properties of [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 981.10 g/mol, XLogP of 8.03, 39 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 156983103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).