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Substance Name: Allopregnane-3beta,17alpha,21-triol-11,20-dione
RN: 516-45-0
UNII: Y40T47207F
InChIKey: SYGWGHVTLUBCEM-SDYDLROXSA-N

Molecular Formula

  • C21-H32-O5

Molecular Weight

  • 364.4788
 
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Names and Synonyms

Name of Substance

  • Allopregnane-3beta,17alpha,21-triol-11,20-dione

Synonyms

  • 3beta,17,21-Trihydroxy-5alpha-pregnane-11,20-dione
  • 3beta,17alpha,21-Trihydroxy-5alpha-pregnane-11,20-dione
  • 5alpha-Pregnane-11,20-dione, 3beta,17,21-trihydroxy-
  • Allopregnane-3beta,17alpha,21-triol-11,20-dione
  • Allopregnane-3beta,17alpha,21-triol-11,20-dione [mi]
  • Kendall's compound G
  • Pregnane-11,20-dione, 3,17,21-trihydroxy-, (3beta,5alpha)-
  • Reichstein's substance D
  • UNII-Y40T47207F
  • Wintersteiner's compound B

Registry Numbers

CAS Registry Number

  • 516-45-0

FDA UNII

  • Y40T47207F

System Generated Number

  • 0000516450

Structure Descriptors

InChI

1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14-,15-,18+,19-,20-,21-/m0/s1

InChIKey

SYGWGHVTLUBCEM-SDYDLROXSA-N

Smiles

C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 240 deg C   EXP
log P (octanol-water) 2.120 (none)   EST
Atmospheric OH Rate Constant 4.47E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.