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24,24-dimethyl-5.alpha.-cholest-7-en-22-yn-3.beta.-ol acetate

View entire compound with spectra: 1 MS (GC)

24,24-dimethyl-5.alpha.-cholest-7-en-22-yn-3.beta.-ol acetate
SpectraBase Compound ID 9viImT4ig8C
InChI InChI=1S/C31H48O2/c1-20(2)29(5,6)16-13-21(3)26-11-12-27-25-10-9-23-19-24(33-22(4)32)14-17-30(23,7)28(25)15-18-31(26,27)8/h10,20-21,23-24,26-28H,9,11-12,14-15,17-19H2,1-8H3/t21-,23+,24+,26-,27+,28+,30+,31-/m1/s1
InChIKey TUSDRGDJFISAJS-LHZVTPQBSA-N
Mol Weight 452.7 g/mol
Molecular Formula C31H48O2
Exact Mass 452.365431 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CTC7Fr1vcnk
Name 24,24-dimethyl-5.alpha.-cholest-7-en-22-yn-3.beta.-ol acetate
CAS Registry Number 118112-73-5
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H48O2
InChI InChI=1S/C31H48O2/c1-20(2)29(5,6)16-13-21(3)26-11-12-27-25-10-9-23-19-24(33-22(4)32)14-17-30(23,7)28(25)15-18-31(26,27)8/h10,20-21,23-24,26-28H,9,11-12,14-15,17-19H2,1-8H3/t21-,23+,24+,26-,27+,28+,30+,31-/m1/s1
InChIKey TUSDRGDJFISAJS-LHZVTPQBSA-N
Molecular Weight 452.723 g/mol
SMILES C=12[C@]3([C@]([C@@]([C@@](C#CC(C(C)C)(C)C)(C)[H])(CC3)[H])(C)CC[C@@]2([C@]2(CC[C@](OC(=O)C)(C[C@@]2(CC1)[H])[H])C)[H])[H]
SPLASH splash10-0lxx-8078900000-592cc55b3e4521c85b13
Source of Spectrum J-54-609-5
Synonyms (1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2S)-5,5,6-trimethylhept-3-yn-2-yl]tetracyclo[8.7.0.0(2,7).0(11,15)]heptadec-9-en-5-yl acetate Acetic acid[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(1S)-1,4,4,5-tetramethylhex-2-ynyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ester Acetic acid[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-5,5,6-trimethylhept-3-yn-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ester [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(1S)-1,4,4,5-tetramethylhex-2-ynyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-5,5,6-trimethylhept-3-yn-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-5,5,6-trimethylhept-3-yn-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanoate Acetic acid [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-5,5,6-trimethylhept-3-yn-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-5,5,6-trimethylhept-3-yn-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(1S)-1,4,4,5-tetramethylhex-2-ynyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-5,5,6-trimethylhept-3-yn-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate
Wiley ID 1388422