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21,21-Dibromo-5beta-pregnane-3alpha,17,20BETA-triol

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21,21-Dibromo-5beta-pregnane-3alpha,17,20BETA-triol
SpectraBase Compound ID 8ZfbzU7iP43
InChI InChI=1S/C21H34Br2O3/c1-19-8-5-13(24)11-12(19)3-4-14-15(19)6-9-20(2)16(14)7-10-21(20,26)17(25)18(22)23/h12-18,24-26H,3-11H2,1-2H3/t12-,13-,14-,15+,16+,17-,19+,20+,21+/m1/s1
InChIKey DKPTYLXKPICLHC-GCUGFJLCSA-N
Mol Weight 494.3 g/mol
Molecular Formula C21H34Br2O3
Exact Mass 492.087471 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AQiXafbSI4d
Name 21,21-Dibromo-5beta-pregnane-3alpha,17,20BETA-triol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 492.087470952 u
Formula C21H34Br2O3
InChI InChI=1S/C21H34Br2O3/c1-19-8-5-13(24)11-12(19)3-4-14-15(19)6-9-20(2)16(14)7-10-21(20,26)17(25)18(22)23/h12-18,24-26H,3-11H2,1-2H3/t12-,13-,14-,15+,16+,17-,19+,20+,21+/m1/s1
InChIKey DKPTYLXKPICLHC-GCUGFJLCSA-N
Molecular Weight 494.308 g/mol
SMILES O[C@@]([C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@](C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])(O)[H])C)[H])C)O)(C(Br)Br)[H]