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16-ACETOXY-15-BROMO-7-HYDROXY-9-(11)-PARGUERENE

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16-ACETOXY-15-BROMO-7-HYDROXY-9-(11)-PARGUERENE
SpectraBase Compound ID BpJXQUknzBB
InChI InChI=1S/C22H33BrO3/c1-13(24)26-12-19(23)20(2)7-6-16-15(11-20)17(25)9-18-21(16,3)8-5-14-10-22(14,18)4/h6,14-15,17-19,25H,5,7-12H2,1-4H3/t14-,15-,17-,18+,19?,20+,21+,22+/m0/s1
InChIKey TVPGLKMZPNMCDZ-AYTPWXACSA-N
Mol Weight 425.4 g/mol
Molecular Formula C22H33BrO3
Exact Mass 424.161308 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KkdRkjCD1DB
Name 1,4a,7-Trimethyl-9-hydroxy-7-[2'-(acetoxy)-1'-bromoethyl]-1,2-(methylene)-1,2,3,4,4a(10),6,7,8,9,10-decahydrophenanthrene
Alternate Name(s) 16-Acetoxy-15-bromo-7-hydroxy-9(11)-parguerene Acetic acid 2-bromo-2-((1R,1bS,3S,3aS,5R,7bS)-3-hydroxy-5-(S)-methyl-1a,7b-dimethyl-1a,1b,2,3,3a,4,5,6,7b,8,9,9a-dodecahydro-1H-cyclopropa[a]phen anthren-5-yl)-ethyl ester Acetic acid [2-[(1aR,1bS,3S,3aS,5R,7bS,9aS)-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] ester [2-[(1aR,1bS,3S,3aS,5R,7bS,9aS)-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate [2-[(1aR,1bS,3S,3aS,5R,7bS,9aS)-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromo-ethyl] acetate [2-[(1aR,1bS,3S,3aS,5R,7bS,9aS)-1a,5,7b-trimethyl-3-oxidanyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromanyl-ethyl] ethanoate
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Formula C22H33BrO3
InChI InChI=1S/C22H33BrO3/c1-13(24)26-12-19(23)20(2)7-6-16-15(11-20)17(25)9-18-21(16,3)8-5-14-10-22(14,18)4/h6,14-15,17-19,25H,5,7-12H2,1-4H3/t14-,15-,17-,18+,19?,20+,21+,22+/m0/s1
InChIKey TVPGLKMZPNMCDZ-AYTPWXACSA-N
Molecular Weight 425.407 g/mol
SMILES O[C@]1(C[C@@]2([C@](C=3[C@@]1(C[C@@](CC3)(C(COC(=O)C)Br)C)[H])(C)CC[C@@]1([C@]2(C1)C)[H])[H])[H]
SPLASH splash10-02ta-4492100000-7188f76478a99cb4bd30
Source of Spectrum G4-72-1719-5
Wiley ID 1702199