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(E)-(3S,6R,10R,16S)-3-((S)-sec-Butyl)-10-(3-chloro-4-methoxy-benzyl)-6-methyl-16-[(S)-1-((2R,3R)-3-phenyl-oxiranyl)-ethyl]-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone

View entire compound with spectra: 1 MS (GC)

(E)-(3S,6R,10R,16S)-3-((S)-sec-Butyl)-10-(3-chloro-4-methoxy-benzyl)-6-methyl-16-[(S)-1-((2R,3R)-3-phenyl-oxiranyl)-ethyl]-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone
SpectraBase Compound ID 1Q8KEjGAASD
InChI InChI=1S/C35H43ClN2O8/c1-6-20(2)30-35(42)44-27(22(4)31-32(45-31)24-11-8-7-9-12-24)13-10-14-29(39)38-26(33(40)37-19-21(3)34(41)46-30)18-23-15-16-28(43-5)25(36)17-23/h7-12,14-17,20-22,26-27,30-32H,6,13,18-19H2,1-5H3,(H,37,40)(H,38,39)/b14-10+/t20-,21+,22-,26+,27-,30-,31+,32+/m0/s1
InChIKey LFFZZUVEDYUSEH-JVQJDRCSSA-N
Mol Weight 655.2 g/mol
Molecular Formula C35H43ClN2O8
Exact Mass 654.270794 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EXmQ2s4eWMT
Name (E)-(3S,6R,10R,16S)-3-((S)-sec-Butyl)-10-(3-chloro-4-methoxy-benzyl)-6-methyl-16-[(S)-1-((2R,3R)-3-phenyl-oxiranyl)-ethyl]-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone
Alternate Name(s) Cryptophycin-54 (3S,6R,10R,13E,16S)-3-[(2S)-butan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(1S)-1-[(2R,3R)-3-phenyl-2-oxiranyl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (3S,6R,10R,13E,16S)-3-[(2S)-butan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxy-phenyl)methyl]-6-methyl-3-[(1S)-1-methylpropyl]-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (3S,6R,10R,13E,16S)-3-[(2S)-butan-2-yl]-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6-methyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
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Formula C35H43ClN2O8
InChI InChI=1S/C35H43ClN2O8/c1-6-20(2)30-35(42)44-27(22(4)31-32(45-31)24-11-8-7-9-12-24)13-10-14-29(39)38-26(33(40)37-19-21(3)34(41)46-30)18-23-15-16-28(43-5)25(36)17-23/h7-12,14-17,20-22,26-27,30-32H,6,13,18-19H2,1-5H3,(H,37,40)(H,38,39)/b14-10+/t20-,21+,22-,26+,27-,30-,31+,32+/m0/s1
InChIKey LFFZZUVEDYUSEH-JVQJDRCSSA-N
Molecular Weight 655.188 g/mol
SMILES N1C[C@](C(O[C@](C(O[C@@](C\C=C\C(N[C@@](C1=O)(Cc1cc(Cl)c(cc1)OC)[H])=O)([C@@]([C@]1(O[C@@]1(c1ccccc1)[H])[H])(C)[H])[H])=O)([C@](CC)(C)[H])[H])=O)(C)[H]
SPLASH splash10-0007-8930103000-6b860942aa3c6d75d2e5
Source of Spectrum C-117-12045-25
Wiley ID 1698258