CID 7115433

Base Information

• Chemical Name: CID 7115433
• CAS No.: 33383-90-3
• Molecular Formula: C₁₈H₂₂O₂
• Molecular Weight: 270.371
• DSSTox Substance ID: DTXSID20427790
• Wikidata: Q82240492
• Mol file: 33383-90-3.mol

Synonyms:33383-90-3;(8R,13R,14R)-13-Methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione;8|A,13|A,14|A-Estra-4,9-diene-3,17-dione;DTXSID20427790

Chemical Property of CID 7115433

Chemical Property:

• PSA: 34.14000
• LogP: 3.76150
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 270.161979940
• Heavy Atom Count: 20
• Complexity: 566

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2=O
• Isomeric SMILES: C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CCC2=O
• Uses: An enantiomer of Estra-4,9-diene-3,17-dione (E668550). A steroid

Technology Process of CID 7115433

There total 11 articles about CID 7115433 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: 45.7%

rac-Estra-4,9-diene-3,17-dione (5173-46-6,13885-20-6,33383-90-3,55448-91-4,57605-50-2,57605-51-3,57605-52-4) → (8S,14S)-17-Hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one (4019-90-3,6218-29-7,14531-86-3,20790-83-4,101978-08-9,116948-71-1) + (8R,13R,14R)-13-Methyl-1,6,7,8,11,12,13,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-3,17-dione (33383-90-3)

Guidance literature:

for 48h; Hansenula capsulate (IFO 984), fermentation. Var_.: Saccharomyces chevalieri (NCYC 91);

DOI:10.1016/S0040-4039(01)80845-5

Reference yield:

→ rac-Estra-4,9-diene-3,17-dione (5173-46-6,13885-20-6,33383-90-3,55448-91-4,57605-50-2,57605-51-3,57605-52-4)

Guidance literature:

10β-Carboxy-Δ⁴-oestren-3,17-dion XI, Jod, wfr. Pyridin, Erhitzen;

Reference yield:

→ 19-Nor-Δ4.9-androstadien-3.17-dion (5173-46-6,13885-20-6,33383-90-3,55448-91-4,57605-50-2,57605-51-3,57605-52-4)

Guidance literature:

Estron (1a), System HF/SbF5, Isomerisation;

upstream raw materials:

(+/-)-Δ⁹-4.5-seco-Oestrentrion-(3.5.17)

(+/-)-3-Chlor-4,5-secoestra-2,9-dien-5,17-dion

(3aS,9aS,9bS)-3a-Methyl-7-pyrrolidin-1-yl-1,2,3a,4,8,9,9a,9b-octahydro-cyclopenta[a]naphthalen-3-one

(+/-)-Des-A-Δ⁹⁽¹⁰⁾-oestrendion-5,17

Downstream raw materials:

(8S,14S)-17-Hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one

(8R,13R,14R)-17-Hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one

Oestron-3-acetat

(+/-)-17-Hydroxy-Δ^4,9-oestradienon-3

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