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(1S,2S,4aR,8S,8aS)-8-Acetoxy-1-[(3'S,5'S)-3'-acetoxy-5',7'-bis(p-bromobenzoyloxy)heptyl]-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene

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

(1S,2S,4aR,8S,8aS)-8-Acetoxy-1-[(3'S,5'S)-3'-acetoxy-5',7'-bis(p-bromobenzoyloxy)heptyl]-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene
SpectraBase Compound ID 4WSywrm6ds0
InChI InChI=1S/C36H42Br2O8/c1-22-7-8-25-5-4-6-33(45-24(3)40)34(25)32(22)18-17-30(44-23(2)39)21-31(46-36(42)27-11-15-29(38)16-12-27)19-20-43-35(41)26-9-13-28(37)14-10-26/h7-16,22,25,30-34H,4-6,17-21H2,1-3H3/t22-,25+,30-,31-,32-,33-,34-/m0/s1
InChIKey JTGLVLYYGZTMJV-UFMFMPJUSA-N
Mol Weight 762.5 g/mol
Molecular Formula C36H42Br2O8
Exact Mass 760.124644 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3oho1hOWlDp
Name (1S,2S,4ar,8S,8as)-8-Acetoxy-1-[(3'S,5'S)-3'-acetoxy-5',7'-bis(p-bromobenzoyloxy)heptyl]-2-methyl-1,2,4A,5,6,7,8,8A-octahydronaphthalene
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 760.124644304 u
Formula C36H42Br2O8
InChI InChI=1S/C36H42Br2O8/c1-22-7-8-25-5-4-6-33(45-24(3)40)34(25)32(22)18-17-30(44-23(2)39)21-31(46-36(42)27-11-15-29(38)16-12-27)19-20-43-35(41)26-9-13-28(37)14-10-26/h7-16,22,25,30-34H,4-6,17-21H2,1-3H3/t22-,25+,30-,31-,32-,33-,34-/m0/s1
InChIKey JTGLVLYYGZTMJV-UFMFMPJUSA-N
Molecular Weight 762.532 g/mol
SMILES [C@@]12([C@@](OC(=O)C)(CCC[C@@]1(C=C[C@@]([C@@]2(CC[C@](OC(=O)C)(C[C@@](OC(C1=CC=C(C=C1)Br)=O)(CCOC(C1=CC=C(C=C1)Br)=O)[H])[H])[H])(C)[H])[H])[H])[H]