[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

C37H63O10P — CID 156966482

About [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (PubChem CID 156966482) has the molecular formula C37H63O10P and a molecular weight of 698.88 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• PubChem CID: 156966482
• Molecular Formula: C37H63O10P
• Molecular Weight: 698.88 g/mol
• Exact Mass: 698.42
• IUPAC Name: [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCCC
• InChI: InChI=1S/C37H63O10P/c1-3-5-7-8-9-10-11-12-16-19-23-29-36(40)45-31-35(32-46-48(42,43)44)47-37(41)30-24-28-34(39)27-22-18-15-13-14-17-21-26-33(38)25-20-6-4-2/h8-9,14-15,17-18,21-22,26-27,33-35,38-39H,3-7,10-13,16,19-20,23-25,28-32H2,1-2H3,(H2,42,43,44)/b9-8-,17-14-,18-15-,26-21+,27-22+/t33-,34-,35-/m1/s1
• InChIKey: YTZNGDAUOOFDST-VKKWKCPSSA-N
• XLogP: 8.12
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.88
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (CID 156966482) is [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCCC.

What is the InChIKey of [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The InChIKey is YTZNGDAUOOFDST-VKKWKCPSSA-N. The full InChI is InChI=1S/C37H63O10P/c1-3-5-7-8-9-10-11-12-16-19-23-29-36(40)45-31-35(32-46-48(42,43)44)47-37(41)30-24-28-34(39)27-22-18-15-13-14-17-21-26-33(38)25-20-6-4-2/h8-9,14-15,17-18,21-22,26-27,33-35,38-39H,3-7,10-13,16,19-20,23-25,28-32H2,1-2H3,(H2,42,43,44)/b9-8-,17-14-,18-15-,26-21+,27-22+/t33-,34-,35-/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate has a molecular weight of 698.88 g/mol, XLogP of 8.12, 31 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is sourced from PubChem (CID 156966482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).