Aceneuramic acid

C₁₁H₁₉NO₉ — CID 14017587

About Aceneuramic acid

Aceneuramic acid (PubChem CID 14017587) has the molecular formula C₁₁H₁₉NO₉ and a molecular weight of 309.27 g/mol. Its IUPAC name is (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid.

Molecular Properties

• Compound Name: Aceneuramic acid
• PubChem CID: 14017587
• Molecular Formula: C₁₁H₁₉NO₉
• Molecular Weight: 309.27 g/mol
• Exact Mass: 309.11
• IUPAC Name: (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
• SMILES: CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O
• InChI: InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1
• InChIKey: KBGAYAKRZNYFFG-BOHATCBPSA-N
• XLogP: -4.03
• TPSA: 184.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	309.27
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Aceneuramic acid?

The IUPAC name of Aceneuramic acid (CID 14017587) is (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid.

What is the SMILES notation for Aceneuramic acid?

The canonical SMILES for Aceneuramic acid is CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O.

What is the InChIKey of Aceneuramic acid?

The InChIKey is KBGAYAKRZNYFFG-BOHATCBPSA-N. The full InChI is InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1.

What are the key properties of Aceneuramic acid?

Aceneuramic acid has a molecular weight of 309.27 g/mol, XLogP of -4.03, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Aceneuramic acid is sourced from PubChem (CID 14017587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 14017587 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5864 — approved-drug record (CC BY-SA 4.0)

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