2,3-bis[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate

C75H116O6S3 — CID 87525942

About 2,3-bis[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate

2,3-bis[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate (PubChem CID 87525942) has the molecular formula C75H116O6S3 and a molecular weight of 1209.95 g/mol. Its IUPAC name is 2,3-bis[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate.

Molecular Properties

• Compound Name: 2,3-bis[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate
• PubChem CID: 87525942
• Molecular Formula: C75H116O6S3
• Molecular Weight: 1209.95 g/mol
• Exact Mass: 1208.79
• IUPAC Name: 2,3-bis[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC(CC)C(=O)OCC(COC(=O)C(CC)SCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)C(CC)SCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• 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/b16-13-,17-14-,18-15-,25-22-,26-23-,27-24-,34-31-,35-32-,36-33-,43-40-,44-41-,45-42-,52-49-,53-50-,54-51-
• InChIKey: MAXYFUSEDNBNHW-BUNWMKTQSA-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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate?

The IUPAC name of 2,3-bis[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate (CID 87525942) is 2,3-bis[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate.

What is the SMILES notation for 2,3-bis[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate?

The canonical SMILES for 2,3-bis[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC(CC)C(=O)OCC(COC(=O)C(CC)SCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)C(CC)SCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate?

The InChIKey is MAXYFUSEDNBNHW-BUNWMKTQSA-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/b16-13-,17-14-,18-15-,25-22-,26-23-,27-24-,34-31-,35-32-,36-33-,43-40-,44-41-,45-42-,52-49-,53-50-,54-51-.

What are the key properties of 2,3-bis[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate?

2,3-bis[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate 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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyloxy]propyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate is sourced from PubChem (CID 87525942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).