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

C51H95O13P — CID 134751267

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

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-11-enoyl]oxypropyl] (E)-docos-13-enoate (PubChem CID 134751267) has the molecular formula C51H95O13P and a molecular weight of 947.28 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-11-enoyl]oxypropyl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-11-enoyl]oxypropyl] (E)-docos-13-enoate
• PubChem CID: 134751267
• Molecular Formula: C51H95O13P
• Molecular Weight: 947.28 g/mol
• Exact Mass: 946.65
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-11-enoyl]oxypropyl] (E)-docos-13-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C51H95O13P/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/h17-20,43,46-51,54-58H,3-16,21-42H2,1-2H3,(H,59,60)/b19-17+,20-18+/t43-,46?,47-,48?,49?,50?,51?/m0/s1
• InChIKey: MYBUSNJVQFXSBH-LBZYPQOHSA-N
• XLogP: 11.18
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 44
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	947.28
LogP ≤ 5	11.18
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-[(E)-icos-11-enoyl]oxypropyl] (E)-docos-13-enoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-11-enoyl]oxypropyl] (E)-docos-13-enoate (CID 134751267) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-11-enoyl]oxypropyl] (E)-docos-13-enoate.

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

The canonical SMILES for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-11-enoyl]oxypropyl] (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCC/C=C/CCCCCCCC.

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

The InChIKey is MYBUSNJVQFXSBH-LBZYPQOHSA-N. The full InChI is InChI=1S/C51H95O13P/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/h17-20,43,46-51,54-58H,3-16,21-42H2,1-2H3,(H,59,60)/b19-17+,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-[(E)-icos-11-enoyl]oxypropyl] (E)-docos-13-enoate?

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-11-enoyl]oxypropyl] (E)-docos-13-enoate has a molecular weight of 947.28 g/mol, XLogP of 11.18, 44 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-[(E)-icos-11-enoyl]oxypropyl] (E)-docos-13-enoate is sourced from PubChem (CID 134751267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).