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1,1'-[[(PROPANE-1,3-DIYL)-DIOXY]-BIS-(11A-S)-7-METHOXY-2-METHYLIDENE-1,2,3,10,11,11A-HEXAHYDRO-5H-PYRROLO-[2,1-C]-[1,4]-BENZODIAZEPIN-5,11-DIONE]

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1,1'-[[(PROPANE-1,3-DIYL)-DIOXY]-BIS-(11A-S)-7-METHOXY-2-METHYLIDENE-1,2,3,10,11,11A-HEXAHYDRO-5H-PYRROLO-[2,1-C]-[1,4]-BENZODIAZEPIN-5,11-DIONE]
SpectraBase Compound ID FLh4nSVTfRD
InChI InChI=1S/C31H32N4O8/c1-16-8-22-28(36)32-20-12-26(24(40-3)10-18(20)30(38)34(22)14-16)42-6-5-7-43-27-13-21-19(11-25(27)41-4)31(39)35-15-17(2)9-23(35)29(37)33-21/h10-13,22-23H,1-2,5-9,14-15H2,3-4H3,(H,32,36)(H,33,37)/t22-,23-/m0/s1
InChIKey OECLPMNVJYLQFN-GOTSBHOMSA-N
Mol Weight 588.6 g/mol
Molecular Formula C31H32N4O8
Exact Mass 588.222014 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5sSLdGRjkVx
Name 1,1'-[[(Propane-1,3-diyl)dioxy]bis[(11aS)-7-methyloxy-2-methylidene-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5,11-dione]
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H32N4O8
InChI InChI=1S/C31H32N4O8/c1-16-8-22-28(36)32-20-12-26(24(40-3)10-18(20)30(38)34(22)14-16)42-6-5-7-43-27-13-21-19(11-25(27)41-4)31(39)35-15-17(2)9-23(35)29(37)33-21/h10-13,22-23H,1-2,5-9,14-15H2,3-4H3,(H,32,36)(H,33,37)/t22-,23-/m0/s1
InChIKey OECLPMNVJYLQFN-GOTSBHOMSA-N
Molecular Weight 588.617 g/mol
SMILES N1c2cc(OCCCOc3cc4c(C(N5[C@](C(N4)=O)(CC(C5)=C)[H])=O)cc3OC)c(cc2C(N2CC(=C)C[C@]2(C1=O)[H])=O)OC
SPLASH splash10-00di-0021090000-4c240051f1492e3d5988
Source of Spectrum F2-44-745-21
Synonyms (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-bis(oxidanylidene)-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
Wiley ID 1639163