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[3R-(3.alpha.,5.beta.,5a.alpha.,6.alpha.,9.alpha.,9a.alpha.,10R*)]-octahydro2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-5,6,10-triol 5-acetate 6,10-dibenzoate

View entire compound with spectra: 1 MS (GC)

[3R-(3.alpha.,5.beta.,5a.alpha.,6.alpha.,9.alpha.,9a.alpha.,10R*)]-octahydro2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-5,6,10-triol 5-acetate 6,10-dibenzoate
SpectraBase Compound ID 1EpZdaaRHqF
InChI InChI=1S/C31H36O7/c1-19-16-17-24(36-27(33)21-12-8-6-9-13-21)30(5)25(35-20(2)32)18-23-26(31(19,30)38-29(23,3)4)37-28(34)22-14-10-7-11-15-22/h6-15,19,23-26H,16-18H2,1-5H3/t19-,23-,24+,25+,26?,30+,31-/m0/s1
InChIKey AVFCIYBLYDYRES-XERLYDQCSA-N
Mol Weight 520.6 g/mol
Molecular Formula C31H36O7
Exact Mass 520.246103 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4pWNZwuHlH
Name [3R-(3.alpha.,5.beta.,5a.alpha.,6.alpha.,9.alpha.,9a.alpha.,10R*)]-octahydro2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-5,6,10-triol 5-acetate 6,10-dibenzoate
Alternate Name(s) (1R,2S,5R,6R,7R,9S,12S)-7-(acetyloxy)-5-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodec-12-yl benzoate Ester of celorvicol
CAS Registry Number 59812-43-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H36O7
InChI InChI=1S/C31H36O7/c1-19-16-17-24(36-27(33)21-12-8-6-9-13-21)30(5)25(35-20(2)32)18-23-26(31(19,30)38-29(23,3)4)37-28(34)22-14-10-7-11-15-22/h6-15,19,23-26H,16-18H2,1-5H3/t19-,23-,24+,25+,26?,30+,31-/m0/s1
InChIKey AVFCIYBLYDYRES-XERLYDQCSA-N
Molecular Weight 520.622 g/mol
SMILES [C@]123[C@@]([C@](OC(=O)C)(C[C@@](C3OC(=O)c3ccccc3)(C(O2)(C)C)[H])[H])([C@](OC(=O)c2ccccc2)(CC[C@@]1(C)[H])[H])C
SPLASH splash10-0a4i-2910010000-de060f80e7161c970caf
Source of Spectrum J-41-3268-0
Wiley ID 1402003