2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate

C75H116O6S3 — CID 90721897

About 2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate

2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate (PubChem CID 90721897) has the molecular formula C75H116O6S3 and a molecular weight of 1209.95 g/mol. Its IUPAC name is 2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate.

Molecular Properties

• Compound Name: 2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate
• PubChem CID: 90721897
• Molecular Formula: C75H116O6S3
• Molecular Weight: 1209.95 g/mol
• Exact Mass: 1208.79
• IUPAC Name: 2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCCSC(CC)C(=O)OCC(COC(=O)C(CC)SCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)C(CC)SCCCCC=CCC=CCC=CCC=CCC=CCC
• InChI: InChI=1S/C75H116O6S3/c1-7-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-82-70(10-4)73(76)79-67-69(81-75(78)72(12-6)84-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-9-3)68-80-74(77)71(11-5)83-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-8-2/h13-18,22-27,31-36,40-45,49-54,69-72H,7-12,19-21,28-30,37-39,46-48,55-68H2,1-6H3
• InChIKey: MAXYFUSEDNBNHW-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 78.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 56
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.95
LogP ≤ 5	22.29
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate?

The IUPAC name of 2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate (CID 90721897) is 2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate.

What is the SMILES notation for 2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate?

The canonical SMILES for 2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate is CCC=CCC=CCC=CCC=CCC=CCCCCSC(CC)C(=O)OCC(COC(=O)C(CC)SCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)C(CC)SCCCCC=CCC=CCC=CCC=CCC=CCC.

What is the InChIKey of 2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate?

The InChIKey is MAXYFUSEDNBNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H116O6S3/c1-7-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-82-70(10-4)73(76)79-67-69(81-75(78)72(12-6)84-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-9-3)68-80-74(77)71(11-5)83-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-8-2/h13-18,22-27,31-36,40-45,49-54,69-72H,7-12,19-21,28-30,37-39,46-48,55-68H2,1-6H3.

What are the key properties of 2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate?

2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate has a molecular weight of 1209.95 g/mol, XLogP of 22.29, 56 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate is sourced from PubChem (CID 90721897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).