Cyclic-3-(1,2-ethanediylacetal)-17beta-cyano-17alpha-hydroxy-estra-5(10),9(11)-dien-3-one

Base Information

• Chemical Name: Cyclic-3-(1,2-ethanediylacetal)-17beta-cyano-17alpha-hydroxy-estra-5(10),9(11)-dien-3-one
• CAS No.: 33300-19-5
• Molecular Formula: C21H27NO3
• Molecular Weight: 341.44398
• European Community (EC) Number: 608-856-2
• DSSTox Substance ID: DTXSID201129320
• Nikkaji Number: J1.309.901D
• Mol file: 33300-19-5.mol

Synonyms:33300-19-5;Cyclic-3-(1,2-ethanediylacetal)-17beta-cyano-17alpha-hydroxy-estra-5(10),9(11)-dien-3-one;(8S,13S,14S,17R)-17-Hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile;SCHEMBL3327968;(17|A)-3,3-[1,2-Ethanediylbis(oxy)]-17-hydroxyestra-5(10),9(11)-diene-17-carbonitrile;ITBGBOBQGVJJRT-FYQPLNBISA-N;DTXSID201129320;AKOS025401808;AC-25787;3-Ethylenedioxy-17beta-cyano-17alpha-hydroxyestra-5(10),9(11)-diene;(17alpha)-3,3-[1,2-Ethanediylbis(oxy)]-17-hydroxyestra-5(10),9(11)-diene-17-carbonitrile

Chemical Property of Cyclic-3-(1,2-ethanediylacetal)-17beta-cyano-17alpha-hydroxy-estra-5(10),9(11)-dien-3-one

Chemical Property:

• Boiling Point: 553.2±50.0 °C(Predicted)
• PKA: 11.12±0.40(Predicted)
• Density: 1.25
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 341.19909372
• Heavy Atom Count: 25
• Complexity: 723

Purity/Quality:

99%, ^*data from raw suppliers

Cyclic-3-(1,2-ethanediylacetal)-17beta-cyano-17alpha-hydroxy-estra-5(10),9(11)-dien-3-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC12CC=C3C(C1CCC2(C#N)O)CCC4=C3CCC5(C4)OCCO5
• Isomeric SMILES: C[C@]12CC=C3[C@H]([C@@H]1CC[C@@]2(C#N)O)CCC4=C3CCC5(C4)OCCO5
• Uses: (17α)-3,3-[1,2-Ethanediylbis(oxy)]-17-hydroxyestra-5(10),9(11)-diene-17-carbonitrile is an key intermediate in the synthesis of Ulipristal Acetate (U700810), a selective progesterone receptor modulato r

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