[(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate

C77H138O9 — CID 151266234

About [(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate

[(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate (PubChem CID 151266234) has the molecular formula C77H138O9 and a molecular weight of 1207.94 g/mol. Its IUPAC name is [(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate
• PubChem CID: 151266234
• Molecular Formula: C77H138O9
• Molecular Weight: 1207.94 g/mol
• Exact Mass: 1207.03
• IUPAC Name: [(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](C=O)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C77H138O9/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(79)83-70-72(85-75(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)77(86-76(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)71(69-78)84-74(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,69,71-72,77H,5-32,41-68,70H2,1-4H3/b37-33-,38-34-,39-35-,40-36-/t71-,72+,77+/m0/s1
• InChIKey: NVKDPNVXZUWKSV-YWKASHTKSA-N
• XLogP: 23.61
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 68
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.94
LogP ≤ 5	23.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate (CID 151266234) is [(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](C=O)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate?

The InChIKey is NVKDPNVXZUWKSV-YWKASHTKSA-N. The full InChI is InChI=1S/C77H138O9/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(79)83-70-72(85-75(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)77(86-76(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)71(69-78)84-74(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,69,71-72,77H,5-32,41-68,70H2,1-4H3/b37-33-,38-34-,39-35-,40-36-/t71-,72+,77+/m0/s1.

What are the key properties of [(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate?

[(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate has a molecular weight of 1207.94 g/mol, XLogP of 23.61, 68 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 151266234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).