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(22s)-de-a,b-8.beta.-(benzoyloxy)-25-[(methoxymethyl)oxy]cholest-23-yn-22-ol

View entire compound with spectra: 1 MS (GC)

(22s)-de-a,b-8.beta.-(benzoyloxy)-25-[(methoxymethyl)oxy]cholest-23-yn-22-ol
SpectraBase Compound ID 3vAhIaCkhw9
InChI InChI=1S/C27H38O5/c1-19(23(28)15-17-26(2,3)31-18-30-5)21-13-14-22-24(12-9-16-27(21,22)4)32-25(29)20-10-7-6-8-11-20/h6-8,10-11,19,21-24,28H,9,12-14,16,18H2,1-5H3/t19-,21+,22-,23+,24-,27+/m0/s1
InChIKey KZCGXVQSDRGSNX-UXWKVLCDSA-N
Mol Weight 442.6 g/mol
Molecular Formula C27H38O5
Exact Mass 442.271924 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID B0JJ2Z5620N
Name (22s)-de-a,b-8.beta.-(benzoyloxy)-25-[(methoxymethyl)oxy]cholest-23-yn-22-ol
CAS Registry Number 100937-69-7
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H38O5
InChI InChI=1S/C27H38O5/c1-19(23(28)15-17-26(2,3)31-18-30-5)21-13-14-22-24(12-9-16-27(21,22)4)32-25(29)20-10-7-6-8-11-20/h6-8,10-11,19,21-24,28H,9,12-14,16,18H2,1-5H3/t19-,21+,22-,23+,24-,27+/m0/s1
InChIKey KZCGXVQSDRGSNX-UXWKVLCDSA-N
Molecular Weight 442.596 g/mol
SMILES O[C@](C#CC(OCOC)(C)C)([C@]([C@@]1([C@@]2([C@]([C@@](OC(=O)c3ccccc3)(CCC2)[H])(CC1)[H])C)[H])(C)[H])[H]
SPLASH splash10-052r-0090000000-1569e2f21d8a76eac93e
Source of Spectrum J-51-1267-7
Synonyms (1R,3aR,4S,7aR)-1-[(1S,2S)-2-hydroxy-5-(methoxymethoxy)-1,5-dimethyl-3-hexynyl]-7a-methyloctahydro-1H-inden-4-yl benzoate benzoic acid[(1R,3aR,4S,7aR)-1-[(1S,2S)-2-hydroxy-5-(methoxymethoxy)-1,5-dimethyl-hex-3-ynyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ester benzoic acid[(1R,3aR,4S,7aR)-1-[(2S,3S)-3-hydroxy-6-(methoxymethoxy)-6-methylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ester [(1R,3aR,4S,7aR)-1-[(1S,2S)-2-hydroxy-5-(methoxymethoxy)-1,5-dimethyl-hex-3-ynyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]benzoate [(1R,3aR,4S,7aR)-1-[(2S,3S)-3-hydroxy-6-(methoxymethoxy)-6-methylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]benzoate [(1R,3aR,4S,7aR)-1-[(2S,3S)-6-(methoxymethoxy)-6-methyl-3-oxidanyl-hept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]benzoate benzoic acid [(1R,3aR,4S,7aR)-1-[(2S,3S)-3-hydroxy-6-(methoxymethoxy)-6-methylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] ester [(1R,3aR,4S,7aR)-1-[(2S,3S)-3-hydroxy-6-(methoxymethoxy)-6-methylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate [(1R,3aR,4S,7aR)-1-[(1S,2S)-2-hydroxy-5-(methoxymethoxy)-1,5-dimethyl-hex-3-ynyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate [(1R,3aR,4S,7aR)-1-[(2S,3S)-6-(methoxymethoxy)-6-methyl-3-oxidanyl-hept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
Wiley ID 1385450