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3.beta.,21-Diacetoxy-5.alpha.-pregna-14,16-dien-20-one

View entire compound with spectra: 1 MS (GC)

3.beta.,21-Diacetoxy-5.alpha.-pregna-14,16-dien-20-one
SpectraBase Compound ID Kejxw3MFP7
InChI InChI=1S/C25H34O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h7-8,17-19,21H,5-6,9-14H2,1-4H3/t17-,18-,19-,21-,24-,25-/m0/s1
InChIKey IOCMEYUXHLHYGG-CMPHSYMRSA-N
Mol Weight 414.5 g/mol
Molecular Formula C25H34O5
Exact Mass 414.240624 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6OXd9VMc7hR
Name 3.beta.,21-Diacetoxy-5.alpha.-pregna-14,16-dien-20-one
Alternate Name(s) (3beta,5alpha)-21-(acetyloxy)-20-oxopregna-14,16-dien-3-yl acetate acetic acid[2-[(3S,5S,8R,9S,10S,13S)-3-acetoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl]ester acetic acid[2-[(3S,5S,8R,9S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ester [2-[(3S,5S,8R,9S,10S,13S)-3-acetoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl]acetate [2-[(3S,5S,8R,9S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl]ethanoate [2-[(3S,5S,8R,9S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]acetate acetic acid [2-[(3S,5S,8R,9S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester [2-[(3S,5S,8R,9S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate [2-[(3S,5S,8R,9S,10S,13S)-3-acetoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate [2-[(3S,5S,8R,9S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate
Comments Removed - expert review: contamination (chloroform))
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Formula C25H34O5
InChI InChI=1S/C25H34O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h7-8,17-19,21H,5-6,9-14H2,1-4H3/t17-,18-,19-,21-,24-,25-/m0/s1
InChIKey IOCMEYUXHLHYGG-CMPHSYMRSA-N
Molecular Weight 414.542 g/mol
SMILES [C@@]12(C([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)C)(C4)[H])C)[H])[H])=CC=C1C(COC(=O)C)=O)C
SPLASH splash10-0006-9005100000-045f843f27a88a79a15f
Source of Spectrum KC-0-272-7
Wiley ID 787314