3-Hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione

Base Information

• Chemical Name: 3-Hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
• CAS No.: 2394-69-6
• Molecular Formula: C19H24 O3
• Molecular Weight: 300.3921
• Metabolomics Workbench ID: 62707
• Nikkaji Number: J2.055.960H
• Mol file: 2394-69-6.mol

Synonyms:3-HSA;3-Hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione;4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methylhexahydro-1H-indene-1,5(4H)-dione;SCHEMBL178318;CHEBI:182415;C19944;(3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione

Chemical Property of 3-Hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione

Chemical Property:

• Vapor Pressure: 6.71E-10mmHg at 25°C
• Boiling Point: 481.6°Cat760mmHg
• Flash Point: 259.2°C
• Density: 1.149g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 300.17254462
• Heavy Atom Count: 22
• Complexity: 458

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)O)CCC2C3CCC(=O)C3(CCC2=O)C
• Isomeric SMILES: CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C

Technology Process of 3-Hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione

There total 6 articles about 3-Hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-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: 0.54%

Deoxycholic acid (83-44-3) → 3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione (2394-69-6) + 3β,12β-Dihydroxy-5β-androstan-17-one (88378-71-6) + 9α-Hydroxyandrost-1-en-3,17-dione (89764-05-6) + 12α,17β-dihydroxyandrosta-1,4-dien-3-one (89826-02-8)

Guidance literature:

With manganese(II) sulfate; dipotassium hydrogenphosphate; potassium dihydrogenphosphate; iron(II) sulfate; potassium nitrate; zinc(II) sulfate; Pseudomonas sp. NCIB 10590; In water; at 28 ℃; for 1008h; Further byproducts given; 90percent H₂, 10percent CO₂, pH 7.2, anaerobically;

DOI:10.1016/S0040-4020(01)91191-3

Reference yield:

Androstenedione (63-05-8) → 3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione (2394-69-6)

Guidance literature:

mit Hilfe einer Arthrobacter-Art oder einer Pseudomonas-Art;

DOI:10.1021/ja01483a030

Reference yield:

9-alpha-hydroxyandrost-4-ene-3,17-dione (560-62-3,23015-99-8) → 3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione (2394-69-6)

Guidance literature:

(microbiological transformation);

DOI:10.1021/ja01483a030

upstream raw materials:

Androstenedione

Deoxycholic acid

9-alpha-hydroxyandrost-4-ene-3,17-dione

Progesterone

Downstream raw materials:

3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione

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