Speciogynine

Base Information

• Chemical Name: Speciogynine
• CAS No.: 4697-67-0
• Molecular Formula: C₂₃H₃₀N₂O₄
• Molecular Weight: 398.502
• UNII: BB185OF16A
• ChEMBL ID: CHEMBL4859858
• DSSTox Substance ID: DTXSID901318037
• Wikidata: Q105150629
• Mol file: 4697-67-0.mol

Synonyms:speciogynine

Chemical Property of Speciogynine

Chemical Property:

• PSA: 63.79000
• LogP: 3.76300
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 398.22055744
• Heavy Atom Count: 29
• Complexity: 624

Purity/Quality:

95%+ or 98%+ ^*data from raw suppliers

Speciogynine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC
• Isomeric SMILES: CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC

Technology Process of Speciogynine

There total 46 articles about Speciogynine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

C25H34N2O6 → mitragynine (4098-40-2,4697-67-0,14382-79-7,14509-92-3,6202-22-8)

Guidance literature:

With sodium tris(acetoxy)borohydride; acetic acid; In methanol; at 20 - 90 ℃; Inert atmosphere; Reflux;

Reference yield: 99.0%

(-)-dehydromitragynine (1415662-51-9,1346-36-7) → mitragynine (4098-40-2,4697-67-0,14382-79-7,14509-92-3,6202-22-8)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethyl acetate; for 18h;

DOI:10.1039/c2cc37023a

Reference yield: 80.0%

C25H34N2O6 (918430-83-8) → mitragynine (4098-40-2,4697-67-0,14382-79-7,14509-92-3,6202-22-8)

Guidance literature:

C₂₅H₃₄N₂O₆; With sodium cyanoborohydride; acetic acid; at 20 ℃; Inert atmosphere;

In methanol; at 90 ℃; Inert atmosphere;

upstream raw materials:

(E)-2-[(2S,12bS)-3-Eth-(Z)-ylidene-8-methoxy-1,2,3,4,6,7,12,12b-octahydro-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-acrylic acid methyl ester

C₂₅H₃₄N₂O₆

(2R,3S,12bS)-tert-butyl 3-ethyl-8-methoxy-2-(2-methoxy-2-oxoethyl)-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-12(12bH)-carboxylate

Methyl formate

Downstream raw materials:

O-Acetylmitragynine hydroxyindolenine

methyl (E)-2-((2S,3S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyacrylate

Mitragynine hydroxyindolenine