10-formyl-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl benzoate

Base Information

• Chemical Name: 10-formyl-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl benzoate
• CAS No.: 986-02-7
• Molecular Formula: C26H30 O4
• Molecular Weight: 406.51
• DSSTox Substance ID: DTXSID10381695
• Mol file: 986-02-7.mol

Synonyms:986-02-7;10-formyl-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl benzoate;DTXSID10381695;(10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) benzoate;Androst-4-en-19-al, 17.beta.-hydroxy-3-oxo-, benzoate;Androst-4-en-19-al, 17-(benzoyloxy)-3-oxo-, (17.beta.)-

Chemical Property of 10-formyl-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl benzoate

Chemical Property:

• PSA: 60.44000
• LogP: 4.92290
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 406.21440943
• Heavy Atom Count: 30
• Complexity: 763

Purity/Quality:

99% ^*data from raw suppliers

10-FORMYL-13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL BENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)CCC35C=O

Technology Process of 10-formyl-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl benzoate

There total 2 articles about 10-formyl-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl benzoate 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: 96.0%

17β,19-dihydroxy-androst-4-en-3-one 17-benzoate (20155-05-9) → 3,19-dioxoandrost-4-en-17β-yl benzoate (986-02-7)

Guidance literature:

With pyridinium chlorochromate; In dichloromethane;

DOI:10.1039/P19870000385

Reference yield:

→ Benzoic acid 10-formyl-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester (986-02-7)

Guidance literature:

19-Hydroxytestosteron-17-benzoat (I), CrO3/H2SO4;

Reference yield: 60.0%

3,19-dioxoandrost-4-en-17β-yl benzoate (986-02-7) → 19,19-difluoro-3-oxoandrost-4-en-17β-yl benzoate (100983-03-7) + Benzoic acid (3S,3aS,5aS,6R,6aR,12aS,12bS)-6,6a-difluoro-3a-methyl-9-oxo-1,2,3,3a,4,5,5a,6,6a,7,8,9,11,12,12a,12b-hexadecahydro-benzo[4,5]cyclohepta[1,2-e]inden-3-yl ester

Guidance literature:

With diethylamino-sulfur trifluoride; In dichloromethane; trichlorofluoromethane; for 48h; Yields of byproduct given; Ambient temperature;

DOI:10.1039/c39850001191

upstream raw materials:

17β,19-dihydroxy-androst-4-en-3-one 17-benzoate

Downstream raw materials:

19,19-difluoro-3-oxoandrost-4-en-17β-yl benzoate

19,19-difluoroandrost-4-ene-3,17-dione