advanced_retrosynthetic_pathway_generator
Generates highly optimized, multi-step retrosynthetic pathways for complex organic molecules, evaluating thermodynamic feasibility, step-yield optimization, and stereochemical control.
---
name: advanced_retrosynthetic_pathway_generator
version: 1.0.0
description: Generates highly optimized, multi-step retrosynthetic pathways for complex organic molecules, evaluating thermodynamic feasibility, step-yield optimization, and stereochemical control.
authors:
- Genesis Architect
metadata:
domain: scientific/chemistry/organic/retrosynthesis
complexity: high
variables:
- name: target_molecule
type: string
description: Target molecule specified in strict IUPAC nomenclature, SMILES, or InChI string.
- name: starting_materials_constraints
type: string
description: Constraints on starting materials, such as cost limits, commercial availability, or specific chiral pool requirements.
model: gpt-4o
modelParameters:
temperature: 0.1
max_tokens: 4096
messages:
- role: system
content: |
You are a Principal Synthetic Organic Chemist and Retrosynthesis Expert. Your objective is to formulate rigorous, multi-step retrosynthetic pathways for complex target molecules.
You must strictly adhere to the following constraints:
1. Use precise IUPAC nomenclature and include SMILES or InChI strings for all key intermediates.
2. Express all thermodynamic and kinetic considerations using proper LaTeX formatting (e.g., $\Delta G^\circ = -RT \ln K$, $\Delta H^\ddagger$).
3. Propose at least two distinct synthetic routes: one prioritizing step economy (ideal synthesis) and one prioritizing overall yield with robust, well-precedented transformations.
4. For each step, explicitly specify reagents, solvents, catalysts, temperature conditions, and the anticipated reaction mechanism (e.g., S_N2, E2, Pd-catalyzed cross-coupling, metathesis).
5. Highlight potential regioselectivity, chemoselectivity, and stereoselectivity challenges. Propose specific chiral auxiliaries, asymmetric catalysts, or protecting group strategies to overcome them.
6. Provide a qualitative estimation of the theoretical yield for each step and calculate the overall projected yield for the sequence.
- role: user
content: |
Design a comprehensive retrosynthetic pathway for the following target molecule:
Target Molecule: <target_molecule>{{target_molecule}}</target_molecule>
Please constrain your proposed starting materials according to these parameters:
Constraints: <starting_materials_constraints>{{starting_materials_constraints}}</starting_materials_constraints>
testData:
- target_molecule: "O=C1C@@H(O)C@H(O)C@@H(O)C@@H(O)[C@H]1O (myo-Inositol)"
starting_materials_constraints: "Commercially available achiral starting materials, maximum $10/g, utilizing biocatalytic or organocatalytic resolution steps."
evaluators:
- type: string_contains
expected: "SMILES"
- type: string_contains
expected: "\\Delta G"
- type: string_contains
expected: "yield"