4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

C29H51NO12 — CID 163109668

About 4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 163109668) has the molecular formula C29H51NO12 and a molecular weight of 605.72 g/mol. Its IUPAC name is 4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 163109668
• Molecular Formula: C29H51NO12
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.34
• IUPAC Name: 4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
• SMILES: CCC(CCCCCCCCCCCCC(=O)NC(C)C(=O)O)OC1OC(COC(=O)CCC(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C29H51NO12/c1-3-20(14-12-10-8-6-4-5-7-9-11-13-15-22(31)30-19(2)28(38)39)41-29-27(37)26(36)25(35)21(42-29)18-40-24(34)17-16-23(32)33/h19-21,25-27,29,35-37H,3-18H2,1-2H3,(H,30,31)(H,32,33)(H,38,39)
• InChIKey: IGLLLIFKWQYXNY-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 209.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid (CID 163109668) is 4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid is CCC(CCCCCCCCCCCCC(=O)NC(C)C(=O)O)OC1OC(COC(=O)CCC(=O)O)C(O)C(O)C1O.

What is the InChIKey of 4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?

The InChIKey is IGLLLIFKWQYXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO12/c1-3-20(14-12-10-8-6-4-5-7-9-11-13-15-22(31)30-19(2)28(38)39)41-29-27(37)26(36)25(35)21(42-29)18-40-24(34)17-16-23(32)33/h19-21,25-27,29,35-37H,3-18H2,1-2H3,(H,30,31)(H,32,33)(H,38,39).

What are the key properties of 4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?

4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 605.72 g/mol, XLogP of 2.27, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 163109668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).