(6aR,7R,9aR)-11-((3S,5R)-3,5-dihydroxy-2-Methylcyclohex-1-en-1-yl)-6a-Methyl-7-((R)-6-Methylheptan-2-yl)-2-phenyl-4a,5,6,6a,7,8,9,9a-octahydrocyclopenta[f][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H,11H)-dione

Base Information

• Chemical Name: (6aR,7R,9aR)-11-((3S,5R)-3,5-dihydroxy-2-Methylcyclohex-1-en-1-yl)-6a-Methyl-7-((R)-6-Methylheptan-2-yl)-2-phenyl-4a,5,6,6a,7,8,9,9a-octahydrocyclopenta[f][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H,11H)-dione
• CAS No.: 82266-85-1
• Molecular Formula: C35H49N3O4
• Molecular Weight: 575.792
• Mol file: 82266-85-1.mol

Synonyms:CS-1178;

Chemical Property of (6aR,7R,9aR)-11-((3S,5R)-3,5-dihydroxy-2-Methylcyclohex-1-en-1-yl)-6a-Methyl-7-((R)-6-Methylheptan-2-yl)-2-phenyl-4a,5,6,6a,7,8,9,9a-octahydrocyclopenta[f][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H,11H)-dione

Chemical Property:

• Boiling Point: 677.3±65.0 °C(Predicted)
• PKA: 14.18±0.70(Predicted)
• PSA: 89.39000
• Density: 1.23±0.1 g/cm3(Predicted)
• LogP: 5.94370

Purity/Quality:

97% ^*data from raw suppliers

ImpurityCofAlfacalcidol 98+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of (6aR,7R,9aR)-11-((3S,5R)-3,5-dihydroxy-2-Methylcyclohex-1-en-1-yl)-6a-Methyl-7-((R)-6-Methylheptan-2-yl)-2-phenyl-4a,5,6,6a,7,8,9,9a-octahydrocyclopenta[f][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H,11H)-dione

There total 9 articles about (6aR,7R,9aR)-11-((3S,5R)-3,5-dihydroxy-2-Methylcyclohex-1-en-1-yl)-6a-Methyl-7-((R)-6-Methylheptan-2-yl)-2-phenyl-4a,5,6,6a,7,8,9,9a-octahydrocyclopenta[f][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H,11H)-dione 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%

Butyric acid (1R,5S)-5-acetoxy-3-[(3bR,5aR,6R,8aR,10S)-6-((R)-1,5-dimethyl-hexyl)-5a-methyl-1,3-dioxo-2-phenyl-2,3,4,5,5a,6,7,8,8a,10-decahydro-1H,3bH-2,3a,10a-triaza-dicyclopenta[a,f]naphthalen-10-yl]-4-methyl-cyclohex-3-enyl ester (138852-19-4) → (3bR,5aR,6R,8aR,10S)-10-((3S,5R)-3,5-Dihydroxy-2-methyl-cyclohex-1-enyl)-6-((R)-1,5-dimethyl-hexyl)-5a-methyl-2-phenyl-4,5,5a,6,7,8,8a,10-octahydro-3bH-2,3a,10a-triaza-dicyclopenta[a,f]naphthalene-1,3-dione (82266-85-1)

Guidance literature:

With potassium carbonate; In methanol; for 1h; Heating;

DOI:10.1016/S0040-4020(01)80888-7

Reference yield: 84.0%

(3bR,5aR,6R,8aR,10S)-6-((R)-1,5-Dimethyl-hexyl)-10-((R)-5-hydroxy-2-methyl-3-oxo-cyclohex-1-enyl)-5a-methyl-2-phenyl-4,5,5a,6,7,8,8a,10-octahydro-3bH-2,3a,10a-triaza-dicyclopenta[a,f]naphthalene-1,3-dione (82257-57-6) → (3bR,5aR,6R,8aR,10S)-10-((3S,5R)-3,5-Dihydroxy-2-methyl-cyclohex-1-enyl)-6-((R)-1,5-dimethyl-hexyl)-5a-methyl-2-phenyl-4,5,5a,6,7,8,8a,10-octahydro-3bH-2,3a,10a-triaza-dicyclopenta[a,f]naphthalene-1,3-dione (82266-85-1)

Guidance literature:

With aluminium hydride; In tetrahydrofuran; at -70 ℃;

DOI:10.1016/S0040-4039(00)87003-3

Reference yield:

4-Phenyl-1,2,4-triazolidine-3,5-dione (4233-33-4) → (3bR,5aR,6R,8aR,10S)-10-((3S,5R)-3,5-Dihydroxy-2-methyl-cyclohex-1-enyl)-6-((R)-1,5-dimethyl-hexyl)-5a-methyl-2-phenyl-4,5,5a,6,7,8,8a,10-octahydro-3bH-2,3a,10a-triaza-dicyclopenta[a,f]naphthalene-1,3-dione (82266-85-1)

Guidance literature:

Multi-step reaction with 4 steps

1: CH₂Cl₂ / 0.03 h / 0 °C

3: 90 percent / n.butyric acid, (n.Bu)4NF / tetrahydrofuran / 3 h / -20 - -10 °C

4: 84 percent / aluminiumhydride / tetrahydrofuran / -70 °C

With aluminium hydride; tetrabutyl ammonium fluoride; butyric acid; In tetrahydrofuran; dichloromethane;

DOI:10.1016/S0040-4039(00)87003-3

upstream raw materials:

(3bR,5aR,6R,8aR,10S)-6-((R)-1,5-Dimethyl-hexyl)-10-((R)-5-hydroxy-2-methyl-3-oxo-cyclohex-1-enyl)-5a-methyl-2-phenyl-4,5,5a,6,7,8,8a,10-octahydro-3bH-2,3a,10a-triaza-dicyclopenta[a,f]naphthalene-1,3-dione

Butyric acid (1R,5S)-5-acetoxy-3-[(3bR,5aR,6R,8aR,10S)-6-((R)-1,5-dimethyl-hexyl)-5a-methyl-1,3-dioxo-2-phenyl-2,3,4,5,5a,6,7,8,8a,10-decahydro-1H,3bH-2,3a,10a-triaza-dicyclopenta[a,f]naphthalen-10-yl]-4-methyl-cyclohex-3-enyl ester

Butyric acid (S)-3-[(3bR,5aR,6R,8aR,10S)-6-((R)-1,5-dimethyl-hexyl)-5a-methyl-1,3-dioxo-2-phenyl-2,3,4,5,5a,6,7,8,8a,10-decahydro-1H,3bH-2,3a,10a-triaza-dicyclopenta[a,f]naphthalen-10-yl]-4-methyl-cyclohex-3-enyl ester

Butyric acid (1R,5S)-5-bromo-3-[(3bR,5aR,6R,8aR,10S)-6-((R)-1,5-dimethyl-hexyl)-5a-methyl-1,3-dioxo-2-phenyl-2,3,4,5,5a,6,7,8,8a,10-decahydro-1H,3bH-2,3a,10a-triaza-dicyclopenta[a,f]naphthalen-10-yl]-4-methyl-cyclohex-3-enyl ester

Downstream raw materials:

1α-hydroxyprecalciferol₃

1α-hydroxyvitamin D3

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