12-Hydroxyandrosta-1,4-diene-3,17-dione

Base Information

• Chemical Name: 12-Hydroxyandrosta-1,4-diene-3,17-dione
• CAS No.: 28840-96-2
• Molecular Formula: C19H24 O3
• Molecular Weight: 300.398
• DSSTox Substance ID: DTXSID50951477
• Mol file: 28840-96-2.mol

Synonyms:12-hydroxyandrosta-1,4-diene-3,17-dione;12-OHDD

Chemical Property of 12-Hydroxyandrosta-1,4-diene-3,17-dione

Chemical Property:

• Vapor Pressure: 3.46E-11mmHg at 25°C
• Boiling Point: 479°Cat760mmHg
• Flash Point: 257.6°C
• PSA: 54.37000
• Density: 1.21g/cm³
• LogP: 2.83420
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 300.17254462
• Heavy Atom Count: 22
• Complexity: 616

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12C=CC(=O)C=C1CCC3C2CC(C4(C3CCC4=O)C)O
• Isomeric SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]3[C@@H]2CC([C@]4([C@H]3CCC4=O)C)O

Technology Process of 12-Hydroxyandrosta-1,4-diene-3,17-dione

There total 6 articles about 12-Hydroxyandrosta-1,4-diene-3,17-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:

Deoxycholic acid (83-44-3) → 12β-hydroxy-1,4-androstadiene-3,17-dione (28840-96-2) + 3aα-H-4α-<3'-propionic acid>-5α-hydroxy-7aβ-methyl-hexahydro-1-indanone-δ-lactone (126784-20-1) + 3,12β-dihydroxy-9,10-seco-1,3,5(10)-androstatriene-9,17-dione (79683-94-6) + 12α-hydroxyandrosta-1,4-dien-3,17-dione (59531-53-2)

Guidance literature:

at 30 ℃; Yield given. Yields of byproduct given; microbial degradation by Pseudomonas sp. MR₁₀₈;

DOI:10.1016/S0040-4020(01)98940-9

Reference yield:

sodium cholate (302-95-4) → 12β-hydroxy-1,4-androstadiene-3,17-dione (28840-96-2) + 12β,17β-dihydroxypregna-1,4-dien-3-one-20-carboxylic acid (66428-56-6) + 12β,17β-dihydroxyandrosta-1,4-dien-3-one (80227-48-1) + 12α-hydroxyandrosta-1,4-dien-3,17-dione (59531-53-2)

Guidance literature:

In water; at 28 ℃; for 16h; Further byproducts given; Pseudomonas NCIB 10590, K₂HPO₄, KHPO₄, KNO₃, FeSO₄*7H₂O, ZnSO₄*7H₂O, MnSO₄*4H₂O, MgSO₄*7H₂O, pH=7, aeration;

DOI:10.1016/S0040-4020(01)88910-9

Reference yield:

→ Androsta-1.4-dien-12β-ol-3.17-dion (28840-96-2,53023-16-8,59531-53-2)

Guidance literature:

Desoxycholsaeure, mikrobieller Abbau mit Pseudomonas Sp.NCIB 10590;

DOI:10.1016/0040-4020(76)80025-7

upstream raw materials:

Deoxycholic acid

sodium cholate

Downstream raw materials:

12β-hydroxyandosta-4-en-3,17-dione

12β,17β-dihydroxyandrosta-1,4-dien-3-one

12α-hydroxyandrosta-1,4-dien-3,17-dione

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