[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate

C37H63O9P — CID 156966421

About [(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156966421) has the molecular formula C37H63O9P and a molecular weight of 682.88 g/mol. Its IUPAC name is [(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156966421
• Molecular Formula: C37H63O9P
• Molecular Weight: 682.88 g/mol
• Exact Mass: 682.42
• IUPAC Name: [(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC)COP(=O)(O)O
• InChI: InChI=1S/C37H63O9P/c1-3-5-6-7-8-9-14-19-22-25-28-31-37(40)46-35(33-45-47(41,42)43)32-44-36(39)30-27-24-21-18-16-13-11-10-12-15-17-20-23-26-29-34(38)4-2/h7-8,11-13,15,18,20-21,23,34-35,38H,3-6,9-10,14,16-17,19,22,24-33H2,1-2H3,(H2,41,42,43)/b8-7-,13-11-,15-12-,21-18-,23-20-/t34-,35+/m0/s1
• InChIKey: KJAGFJHOSUAGSH-OPAPKFSJSA-N
• XLogP: 9.14
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.88
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate (CID 156966421) is [(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate is CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC)COP(=O)(O)O.

What is the InChIKey of [(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is KJAGFJHOSUAGSH-OPAPKFSJSA-N. The full InChI is InChI=1S/C37H63O9P/c1-3-5-6-7-8-9-14-19-22-25-28-31-37(40)46-35(33-45-47(41,42)43)32-44-36(39)30-27-24-21-18-16-13-11-10-12-15-17-20-23-26-29-34(38)4-2/h7-8,11-13,15,18,20-21,23,34-35,38H,3-6,9-10,14,16-17,19,22,24-33H2,1-2H3,(H2,41,42,43)/b8-7-,13-11-,15-12-,21-18-,23-20-/t34-,35+/m0/s1.

What are the key properties of [(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 682.88 g/mol, XLogP of 9.14, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156966421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).