[(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate

C60H115O12P — CID 87063195

About [(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate

[(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate (PubChem CID 87063195) has the molecular formula C60H115O12P and a molecular weight of 1059.54 g/mol. Its IUPAC name is [(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate
• PubChem CID: 87063195
• Molecular Formula: C60H115O12P
• Molecular Weight: 1059.54 g/mol
• Exact Mass: 1058.81
• IUPAC Name: [(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate
• SMILES: CCCCCCCCCC=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)CO)OC(=O)CCCCCCCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C60H115O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-58(64)69-52-55(53-70-73(67,68)71-54-57(63)60(66)56(62)51-61)72-59(65)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,55-57,60-63,66H,3-18,23-54H2,1-2H3,(H,67,68)/b21-19?,22-20-/t55-,56-,57-,60+/m1/s1
• InChIKey: UICSKXYJYNKAOY-VJBDMGCKSA-N
• XLogP: 15.97
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 58
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.54
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate?

The IUPAC name of [(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate (CID 87063195) is [(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate.

What is the SMILES notation for [(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate?

The canonical SMILES for [(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate is CCCCCCCCCC=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)CO)OC(=O)CCCCCCCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate?

The InChIKey is UICSKXYJYNKAOY-VJBDMGCKSA-N. The full InChI is InChI=1S/C60H115O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-58(64)69-52-55(53-70-73(67,68)71-54-57(63)60(66)56(62)51-61)72-59(65)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,55-57,60-63,66H,3-18,23-54H2,1-2H3,(H,67,68)/b21-19?,22-20-/t55-,56-,57-,60+/m1/s1.

What are the key properties of [(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate?

[(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate has a molecular weight of 1059.54 g/mol, XLogP of 15.97, 58 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate is sourced from PubChem (CID 87063195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).