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3a,21-Dihydroxy-5b-pregnan-20-one

View entire compound with spectra: 2 NMR, 2 FTIR, and 1 MS (GC)

3a,21-Dihydroxy-5b-pregnan-20-one
SpectraBase Compound ID 889uDyUyJyk
InChI InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18-,20+,21+/m1/s1
InChIKey CYKYBWRSLLXBOW-DATPGIFZSA-N
Mol Weight 334.5 g/mol
Molecular Formula C21H34O3
Exact Mass 334.250795 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9TC7XPMTPoT
Name 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanyl-ethanone
Alternate Name(s) 2-Hydroxy-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone Tetrahydrodeoxycorticosterone EINECS 209-301-3
CAS Registry Number 567-03-3
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H34O3
InChI InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18-,20+,21+/m1/s1
InChIKey CYKYBWRSLLXBOW-DATPGIFZSA-N
Molecular Weight 334.500 g/mol
SMILES O[C@@]1(CC[C@]2([C@](CC[C@]3([C@]4([C@@]([C@@](C(CO)=O)(CC4)[H])(CC[C@]23[H])C)[H])[H])(C1)[H])C)[H]
SPLASH splash10-0a4j-4951000000-dc07736a5112444bfa83
Source of Spectrum W5-1989-3859-1
Wiley ID 1331326