[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate

C51H93O13P — CID 134768677

About [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate (PubChem CID 134768677) has the molecular formula C51H93O13P and a molecular weight of 945.27 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate
• PubChem CID: 134768677
• Molecular Formula: C51H93O13P
• Molecular Weight: 945.27 g/mol
• Exact Mass: 944.64
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C51H93O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,43,46-51,54-58H,3-11,13,15-16,21-42H2,1-2H3,(H,59,60)/b14-12+,19-17+,20-18+/t43-,46?,47-,48?,49?,50?,51?/m0/s1
• InChIKey: SZOZMNWUCKUFKD-ZFFNCBHWSA-N
• XLogP: 10.95
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	945.27
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate (CID 134768677) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate.

What is the SMILES notation for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate?

The canonical SMILES for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate?

The InChIKey is SZOZMNWUCKUFKD-ZFFNCBHWSA-N. The full InChI is InChI=1S/C51H93O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,43,46-51,54-58H,3-11,13,15-16,21-42H2,1-2H3,(H,59,60)/b14-12+,19-17+,20-18+/t43-,46?,47-,48?,49?,50?,51?/m0/s1.

What are the key properties of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate?

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate has a molecular weight of 945.27 g/mol, XLogP of 10.95, 43 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (E)-docos-13-enoate is sourced from PubChem (CID 134768677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).