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21-Chloropregn-4-ene-3,11,20-trione

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21-Chloropregn-4-ene-3,11,20-trione
SpectraBase Compound ID 8uT2jTldm0X
InChI InChI=1S/C21H27ClO3/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1
InChIKey FBFKHOLKMUOZHP-KJQYFISQSA-N
Mol Weight 362.9 g/mol
Molecular Formula C21H27ClO3
Exact Mass 362.164872 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LEhrqmNwWO6
Name 21-Chloropregn-4-ene-3,11,20-trione
Comments Computed using HOSE algorithm
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Exact Mass 362.164872426 u
Formula C21H27ClO3
InChI InChI=1S/C21H27ClO3/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1
InChIKey FBFKHOLKMUOZHP-KJQYFISQSA-N
Molecular Weight 362.897 g/mol
SMILES C1=C2CC[C@]3([C@@]4(CC[C@@]([C@]4(CC([C@@]3([C@]2(CCC1=O)C)[H])=O)C)(C(CCl)=O)[H])[H])[H]