[(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate

C41H70O6 — CID 87501631

About [(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate

[(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate (PubChem CID 87501631) has the molecular formula C41H70O6 and a molecular weight of 659.01 g/mol. Its IUPAC name is [(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate
• PubChem CID: 87501631
• Molecular Formula: C41H70O6
• Molecular Weight: 659.01 g/mol
• Exact Mass: 658.52
• IUPAC Name: [(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[C@@](OC(=O)CCCCCCCCCCCCCCC)(C(C)=O)C(O)CO
• InChI: InChI=1S/C41H70O6/c1-4-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-34-38(44)41(37(3)43,39(45)36-42)47-40(46)35-33-31-29-27-25-22-17-15-13-11-9-7-5-2/h12,14,18-19,21,23,26,28,39,42,45H,4-11,13,15-17,20,22,24-25,27,29-36H2,1-3H3/b14-12-,19-18-,23-21-,28-26-/t39?,41-/m0/s1
• InChIKey: AWLFGNGRFAKSEA-PBMPUBKTSA-N
• XLogP: 10.41
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.01
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate?

The IUPAC name of [(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate (CID 87501631) is [(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate.

What is the SMILES notation for [(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate?

The canonical SMILES for [(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[C@@](OC(=O)CCCCCCCCCCCCCCC)(C(C)=O)C(O)CO.

What is the InChIKey of [(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate?

The InChIKey is AWLFGNGRFAKSEA-PBMPUBKTSA-N. The full InChI is InChI=1S/C41H70O6/c1-4-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-34-38(44)41(37(3)43,39(45)36-42)47-40(46)35-33-31-29-27-25-22-17-15-13-11-9-7-5-2/h12,14,18-19,21,23,26,28,39,42,45H,4-11,13,15-17,20,22,24-25,27,29-36H2,1-3H3/b14-12-,19-18-,23-21-,28-26-/t39?,41-/m0/s1.

What are the key properties of [(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate?

[(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate has a molecular weight of 659.01 g/mol, XLogP of 10.41, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate is sourced from PubChem (CID 87501631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).