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(8S,9S,10R,13S,14S,17S)-17-acetyl-4-bromo-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

View entire compound with spectra: 1 MS (GC)

(8S,9S,10R,13S,14S,17S)-17-acetyl-4-bromo-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SpectraBase Compound ID 9ag0uPlvCXi
InChI InChI=1S/C21H31BrO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h13-17,19H,4-11H2,1-3H3/t13-,14+,15-,16-,17?,19?,20+,21+/m0/s1
InChIKey OXBIPVXLRIVPOH-VUNLOTMMSA-N
Mol Weight 395.38 g/mol
Molecular Formula C21H31BrO2
Exact Mass 394.150743 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IMg0WY2AKRi
Name (8S,9S,10R,13S,14S,17S)-17-acetyl-4-bromo-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Alternate Name(s) (8S,9S,10R,13S,14S,17S)-4-bromanyl-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 4-Bromopregnane-3,20-dione
CAS Registry Number 26614-36-8
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H31BrO2
InChI InChI=1S/C21H31BrO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h13-17,19H,4-11H2,1-3H3/t13-,14+,15-,16-,17?,19?,20+,21+/m0/s1
InChIKey OXBIPVXLRIVPOH-VUNLOTMMSA-N
Molecular Weight 395.381 g/mol
SMILES [C@@]12([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)(C(=O)C)[H])[H])([H])CCC2C(Br)C(CC1)=O)[H])C
SPLASH splash10-014i-0009000000-35ed8e68f83fa7ffee08
Source of Spectrum X2-53-155-10
Wiley ID 1603388