7a,9a-Dimethyl-10-(6-methylheptan-2-yl)tetradecahydrobenzo[b]indeno[5,4-d]azepine-2,5(1h,3h)-dione

Base Information

• Chemical Name: 7a,9a-Dimethyl-10-(6-methylheptan-2-yl)tetradecahydrobenzo[b]indeno[5,4-d]azepine-2,5(1h,3h)-dione
• CAS No.: 33818-98-3
• Molecular Formula: C₂₇H₄₅NO₂
• Molecular Weight: 415.66
• NSC Number: 137008
• DSSTox Substance ID: DTXSID80300439
• Mol file: 33818-98-3.mol

Synonyms:33818-98-3;NSC137008;7a,9a-dimethyl-10-(6-methylheptan-2-yl)tetradecahydrobenzo[b]indeno[5,4-d]azepine-2,5(1h,3h)-dione;DTXSID80300439;NSC-137008

Chemical Property of 7a,9a-Dimethyl-10-(6-methylheptan-2-yl)tetradecahydrobenzo[b]indeno[5,4-d]azepine-2,5(1h,3h)-dione

Chemical Property:

• Vapor Pressure: 3.38E-12mmHg at 25°C
• XLogP3: 6.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 415.345029678
• Heavy Atom Count: 30
• Complexity: 672

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=O)NC4C3(CCC(=O)C4)C)C

Technology Process of 7a,9a-Dimethyl-10-(6-methylheptan-2-yl)tetradecahydrobenzo[b]indeno[5,4-d]azepine-2,5(1h,3h)-dione

There total 7 articles about 7a,9a-Dimethyl-10-(6-methylheptan-2-yl)tetradecahydrobenzo[b]indeno[5,4-d]azepine-2,5(1h,3h)-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: 47.0%

4α-bromo-(5α)-6-aza-7a-homo-cholestane-3,7-dione (33818-95-0) → 6-aza-B-homo-5α-cholestane-3,7-dione (33818-98-3) + 6-aza-B-homo-5α-cholest-1-ene-3,7-dione (76043-48-6) + 6-aza-B-homocholest-4-ene-3,7-dione (40228-30-6)

Guidance literature:

With calcium carbonate; In N,N-dimethyl acetamide; for 1.5h; Heating;

Reference yield:

(1R,3aS,3bS,6aS,8S,10aR,10bS,12aR)-1-((R)-1,5-Dimethyl-hexyl)-8-hydroxy-10a,12a-dimethyl-hexadecahydro-benzo[b]indeno[5,4-d]azepin-5-one (31239-50-6) → 6-aza-B-homo-5α-cholestane-3,7-dione (33818-98-3)

Guidance literature:

With chromium(VI) oxide; In water; acetic acid; Ambient temperature;

Reference yield:

Acetic acid (3S,5S,8S,9S,10R,13R,14S,17R)-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-6-oxo-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester (1256-83-3) → 6-aza-B-homo-5α-cholestane-3,7-dione (33818-98-3)

Guidance literature:

Multi-step reaction with 4 steps

1: 264 mg / HONH*HCl, NaOAc / methanol / Heating

2: 233 mg / SOCl₂ / dioxane / 10 deg. C to RT, 0.5 h

3: 163 mg / KOH, methanol / Heating

4: 73 mg / CrO₃ / acetic acid; H₂O / Ambient temperature

With chromium(VI) oxide; methanol; potassium hydroxide; thionyl chloride; hydroxylamine hydrochloride; sodium acetate; In 1,4-dioxane; methanol; water; acetic acid;

upstream raw materials:

(1R,3aS,3bS,6aS,8S,10aR,10bS,12aR)-1-((R)-1,5-Dimethyl-hexyl)-8-hydroxy-10a,12a-dimethyl-hexadecahydro-benzo[b]indeno[5,4-d]azepin-5-one

4α-bromo-(5α)-6-aza-7a-homo-cholestane-3,7-dione

Acetic acid (3S,5S,8S,9S,10R,13R,14S,17R)-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-6-oxo-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester

6-oxo-5α-cholestan-3β-yl acetate oxime

Downstream raw materials:

4,6-diaza-A-homo-B-homo-5α-cholestane-3,7-dione

3,6-diaza-A-homo-B-homo-5α-cholestane-4,7-dione

Refernces