Cerulenin

C₁₂H₁₇NO₃ — CID 5282054

About Cerulenin

Cerulenin (PubChem CID 5282054) has the molecular formula C₁₂H₁₇NO₃ and a molecular weight of 223.27 g/mol. Its IUPAC name is (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide.

Molecular Properties

• Compound Name: Cerulenin
• PubChem CID: 5282054
• Molecular Formula: C₁₂H₁₇NO₃
• Molecular Weight: 223.27 g/mol
• Exact Mass: 223.12
• IUPAC Name: (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide
• SMILES: C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O
• InChI: InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1
• InChIKey: GVEZIHKRYBHEFX-NQQPLRFYSA-N
• XLogP: 1.11
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.27
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Cerulenin?

The IUPAC name of Cerulenin (CID 5282054) is (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide.

What is the SMILES notation for Cerulenin?

The canonical SMILES for Cerulenin is C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O.

What is the InChIKey of Cerulenin?

The InChIKey is GVEZIHKRYBHEFX-NQQPLRFYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1.

What are the key properties of Cerulenin?

Cerulenin has a molecular weight of 223.27 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Cerulenin is sourced from PubChem (CID 5282054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5282054 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 578 — approved-drug record (CC BY-SA 4.0)

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