[(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate

C45H77O11P — CID 156969077

About [(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate

[(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 156969077) has the molecular formula C45H77O11P and a molecular weight of 825.07 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 156969077
• Molecular Formula: C45H77O11P
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.52
• IUPAC Name: [(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C45H77O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-36-45(50)56-41(39-55-57(51,52)53)38-54-44(49)37-31-35-43(48)42(47)34-29-25-23-22-24-28-33-40(46)32-27-6-4-2/h6,12-13,22-25,27-29,33-34,40-43,46-48H,3-5,7-11,14-21,26,30-32,35-39H2,1-2H3,(H2,51,52,53)/b13-12-,24-22+,25-23-,27-6-,33-28+,34-29-/t40-,41-,42+,43+/m1/s1
• InChIKey: RDUBTOZFLZCPTG-LKDSKBIESA-N
• XLogP: 9.98
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate (CID 156969077) is [(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate is CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is RDUBTOZFLZCPTG-LKDSKBIESA-N. The full InChI is InChI=1S/C45H77O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-36-45(50)56-41(39-55-57(51,52)53)38-54-44(49)37-31-35-43(48)42(47)34-29-25-23-22-24-28-33-40(46)32-27-6-4-2/h6,12-13,22-25,27-29,33-34,40-43,46-48H,3-5,7-11,14-21,26,30-32,35-39H2,1-2H3,(H2,51,52,53)/b13-12-,24-22+,25-23-,27-6-,33-28+,34-29-/t40-,41-,42+,43+/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

[(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 825.07 g/mol, XLogP of 9.98, 38 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 156969077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).