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(6aR,9S,10aR)-6,6-dimethyl-3-[(1r,3r,5r,7r)-2-oxa-6-azatricyclo[3.3.1.1(3,7)]decane-6-carbonyl]-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol

View entire compound with spectra: 1 MS (GC)

(6aR,9S,10aR)-6,6-dimethyl-3-[(1r,3r,5r,7r)-2-oxa-6-azatricyclo[3.3.1.1(3,7)]decane-6-carbonyl]-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol
SpectraBase Compound ID BN9fGfMV5xz
InChI InChI=1S/C24H31NO5/c1-24(2)19-4-3-15(26)11-18(19)22-20(27)5-12(6-21(22)30-24)23(28)25-13-7-16-9-14(25)10-17(8-13)29-16/h5-6,13-19,26-27H,3-4,7-11H2,1-2H3/t13?,14?,15-,16-,17?,18+,19+/m0/s1
InChIKey IALBTTKONUUVMI-ZNGHPZDESA-N
Mol Weight 413.51 g/mol
Molecular Formula C24H31NO5
Exact Mass 413.220223 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5cbomcqPQH7
Name (6aR,9S,10aR)-6,6-dimethyl-3-[(1r,3r,5r,7r)-2-oxa-6-azatricyclo[3.3.1.1(3,7)]decane-6-carbonyl]-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol
Appearance White glass
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Formula C24H31NO5
InChI InChI=1S/C24H31NO5/c1-24(2)19-4-3-15(26)11-18(19)22-20(27)5-12(6-21(22)30-24)23(28)25-13-7-16-9-14(25)10-17(8-13)29-16/h5-6,13-19,26-27H,3-4,7-11H2,1-2H3/t13?,14?,15-,16-,17?,18+,19+/m0/s1
InChIKey IALBTTKONUUVMI-ZNGHPZDESA-N
Ionization Type EI
Literature Reference DOI 10.1021/jm100390h
Molecular Weight 413.514 g/mol
Optical Rotation [a]D23 = -69.2o (c = 0.005, MeOH)
SMILES Oc1cc(cc2c1[C@]1([C@@](CC[C@@](C1)(O)[H])(C(O2)(C)C)[H])[H])C(=O)N1C2CC3CC1CC(O3)C2
SPLASH splash10-0k97-0900000000-2a9a767cb0c3391095e8
Source of Spectrum AF-53-SM8-5
Wiley ID 1846204