20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid

C43H77NO10 — CID 159500205

About 20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid

20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid (PubChem CID 159500205) has the molecular formula C43H77NO10 and a molecular weight of 768.09 g/mol. Its IUPAC name is 20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid
• PubChem CID: 159500205
• Molecular Formula: C43H77NO10
• Molecular Weight: 768.09 g/mol
• Exact Mass: 767.55
• IUPAC Name: 20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid
• SMILES: CC(=O)CCC(CC(=O)COCC(=O)CCCCOCCCCOCCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)=O
• InChI: InChI=1S/C43H77NO10/c1-37(45)27-28-39(38(2)46)34-41(48)36-54-35-40(47)24-19-20-30-52-31-21-22-32-53-33-23-29-44-42(49)25-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-26-43(50)51/h39H,3-36H2,1-2H3,(H,44,49)(H,50,51)
• InChIKey: ACJLAPPJSZWYIV-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 162.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.09
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid?

The IUPAC name of 20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid (CID 159500205) is 20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid is CC(=O)CCC(CC(=O)COCC(=O)CCCCOCCCCOCCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)=O.

What is the InChIKey of 20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid?

The InChIKey is ACJLAPPJSZWYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H77NO10/c1-37(45)27-28-39(38(2)46)34-41(48)36-54-35-40(47)24-19-20-30-52-31-21-22-32-53-33-23-29-44-42(49)25-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-26-43(50)51/h39H,3-36H2,1-2H3,(H,44,49)(H,50,51).

What are the key properties of 20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid?

20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid has a molecular weight of 768.09 g/mol, XLogP of 8.70, 43 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 159500205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).