(11beta,13xi,17alpha)-11,17-Dihydroxypregna-4,6-diene-3,20-dione | CAS No. 95815-40-0

(11beta,13xi,17alpha)-11,17-Dihydroxypregna-4,6-diene-3,20-dione

Basic Information

CAS Number

95815-40-0

Molecular Formula

C21H28O4

Molecular Weight

344.44 g/mol

AD

Basic Physical Properties

Melting Point

241-245 °C(Solv: methanol (67-56-1))

Boiling Point

542.0±50.0 °C(Predicted)

Density

1.24±0.1 g/cm3(Predicted)

CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)CC12C

InChI

InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h4-5,10,15-18,24-25H,6-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20?,21+/m0/s1

InChIKey

OAHLBJQRWHQCCJ-IUWOMPCOSA-N

LogP

2.5852000000000004

pKa

12.83±0.70(Predicted)

Topological Polar Surface Area

74.6 Ų

Hydrogen Bond Donor/Acceptor

2 / 4

Synonyms & References

English

  • Pregna-4,6-diene-3,20-dione, 11β,17-dihydroxy- (7CI)
  • 6-Dehydro-21-deoxy Cortisol

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