[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate

C53H97O13P — CID 134783887

About [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate (PubChem CID 134783887) has the molecular formula C53H97O13P and a molecular weight of 973.32 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate
• PubChem CID: 134783887
• Molecular Formula: C53H97O13P
• Molecular Weight: 973.32 g/mol
• Exact Mass: 972.67
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C53H97O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h12,14,18,27,33,35,45,48-53,56-60H,3-11,13,15-17,19-26,28-32,34,36-44H2,1-2H3,(H,61,62)/b14-12+,27-18+,35-33+/t45-,48?,49-,50?,51?,52?,53?/m0/s1
• InChIKey: ZFKAFJRGXPIUOY-ODXQECCDSA-N
• XLogP: 11.73
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	973.32
LogP ≤ 5	11.73
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-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate (CID 134783887) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate.

What is the SMILES notation for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate?

The canonical SMILES for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)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-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate?

The InChIKey is ZFKAFJRGXPIUOY-ODXQECCDSA-N. The full InChI is InChI=1S/C53H97O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h12,14,18,27,33,35,45,48-53,56-60H,3-11,13,15-17,19-26,28-32,34,36-44H2,1-2H3,(H,61,62)/b14-12+,27-18+,35-33+/t45-,48?,49-,50?,51?,52?,53?/m0/s1.

What are the key properties of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate?

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate has a molecular weight of 973.32 g/mol, XLogP of 11.73, 45 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-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134783887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).