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[2,2,2-Trichloroethyl ester of 3-chloro-O-methyl-D-tyrosine-N-[(1-oxo-6-methyl-8-phenyl)octa-2,7-dien-5-yl] (2S,2'R)-2-[[3'-[(tert-butoxycarbonyl)amino]-2'-methylpropanoyl]oxy]-4-methypentanoate

View entire compound with spectra: 1 MS (GC)

[2,2,2-Trichloroethyl ester of 3-chloro-O-methyl-D-tyrosine-N-[(1-oxo-6-methyl-8-phenyl)octa-2,7-dien-5-yl] (2S,2'R)-2-[[3'-[(tert-butoxycarbonyl)amino]-2'-methylpropanoyl]oxy]-4-methypentanoate
SpectraBase Compound ID 5K9DjSSK5Cr
InChI InChI=1S/C42H54Cl4N2O10/c1-26(2)21-35(57-37(50)28(4)24-47-40(53)58-41(5,6)7)39(52)56-33(27(3)17-18-29-13-10-9-11-14-29)15-12-16-36(49)48-32(38(51)55-25-42(44,45)46)23-30-19-20-34(54-8)31(43)22-30/h9-14,16-20,22,26-28,32-33,35H,15,21,23-25H2,1-8H3,(H,47,53)(H,48,49)/b16-12+,18-17+/t27-,28-,32-,33+,35+/m1/s1
InChIKey SUVDFIWRIGRXBH-NCDCQRRUSA-N
Mol Weight 888.7 g/mol
Molecular Formula C42H54Cl4N2O10
Exact Mass 886.253257 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4e98V8tGi19
Name [2,2,2-Trichloroethyl ester of 3-chloro-O-methyl-D-tyrosine-N-[(1-oxo-6-methyl-8-phenyl)octa-2,7-dien-5-yl] (2S,2'R)-2-[[3'-[(tert-butoxycarbonyl)amino]-2'-methylpropanoyl]oxy]-4-methypentanoate
Alternate Name(s) (S)-2-((R)-3-tert-Butoxycarbonylamino-2-methyl-propionyloxy)-4-methyl-pentanoic acid (E)-(1S,2R)-1-{(E)-3-[(R)-2-(3-chloro-4-methoxy-phenyl)-1-(2,2,2-trichloro-ethoxycarbonyl)-ethylcarbamoyl]-allyl}-2 -methyl-4-phenyl-but-3-enyl ester (2S)-4-methyl-2-[(2R)-2-methyl-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropoxy]pentanoic acid [(1E,3R,4S,6E)-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl ]amino]-3-methyl-8-oxo-1-phenylocta-1,6-dien-4-yl] este r [(1E,3R,4S,6E)-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-3-methyl-8-oxo-1-phenylocta-1,6-dien-4-yl] (2S)-4-methyl-2-[(2R)-2-methyl-3-[(2-methylpropan-2-yl )oxycarbonylamino]propanoyl]oxypentanoate [(E,1S)-5-[[(1R)-1-[(3-chloro-4-methoxy-phenyl)methyl]-2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]-1-[(E,1R)-1-methyl-3-phenyl-allyl]-5-oxo-pent-3-enyl] (2S)-2-[(2R)-3-(tert-butoxycarbonylamino)-2-met Hyl-propanoyl]oxy-4-methyl-pentanoate [(1E,3R,4S,6E)-8-[[(2R)-3-(3-chloranyl-4-methoxy-phenyl)-1-oxidanylidene-1-[2,2,2-tris(chloranyl)ethoxy]propan-2-yl]amino]-3-methyl-8-oxidanylidene-1-phenyl-octa-1,6-dien-4-yl] (2S)-4-methyl-2-[(2R)-2 -methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan oyl]oxy-pentanoate
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Formula C42H54Cl4N2O10
InChI InChI=1S/C42H54Cl4N2O10/c1-26(2)21-35(57-37(50)28(4)24-47-40(53)58-41(5,6)7)39(52)56-33(27(3)17-18-29-13-10-9-11-14-29)15-12-16-36(49)48-32(38(51)55-25-42(44,45)46)23-30-19-20-34(54-8)31(43)22-30/h9-14,16-20,22,26-28,32-33,35H,15,21,23-25H2,1-8H3,(H,47,53)(H,48,49)/b16-12+,18-17+/t27-,28-,32-,33+,35+/m1/s1
InChIKey SUVDFIWRIGRXBH-NCDCQRRUSA-N
Molecular Weight 888.710 g/mol
SMILES N([C@@](C(OCC(Cl)(Cl)Cl)=O)(Cc1cc(Cl)c(cc1)OC)[H])C(\C=C\C[C@](OC([C@@](OC([C@@](CNC(OC(C)(C)C)=O)(C)[H])=O)(CC(C)C)[H])=O)([C@@](\C=C\c1ccccc1)(C)[H])[H])=O
SPLASH splash10-0a4l-4911000000-1f80e0c8407b456d4fe1
Source of Spectrum C-117-2489-33
Wiley ID 758758