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(E)-(3S,10R,16S)-10-(3-Chloro-4-methoxy-benzyl)-3-isobutyl-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,10R,16S)-10-(3-Chloro-4-methoxy-benzyl)-3-isobutyl-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 J1DbPLgRXIM
InChI InChI=1S/C34H41ClN2O8/c1-20(2)17-28-34(41)44-26(21(3)31-32(45-31)23-9-6-5-7-10-23)11-8-12-29(38)37-25(33(40)36-16-15-30(39)43-28)19-22-13-14-27(42-4)24(35)18-22/h5-10,12-14,18,20-21,25-26,28,31-32H,11,15-17,19H2,1-4H3,(H,36,40)(H,37,38)/b12-8+/t21-,25+,26-,28-,31+,32+/m0/s1
InChIKey ATKRDMWWPRZLSY-BJJCRNJMSA-N
Mol Weight 641.2 g/mol
Molecular Formula C34H41ClN2O8
Exact Mass 640.255144 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FAH3a2ljkdk
Name (E)-(3S,10R,16S)-10-(3-Chloro-4-methoxy-benzyl)-3-isobutyl-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-21 (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyl-2-oxiranyl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-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,10R,13E,16S)-10-[(3-chloro-4-methoxy-phenyl)methyl]-3-isobutyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (3S,10R,13E,16S)-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-3-(2-methylpropyl)-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 C34H41ClN2O8
InChI InChI=1S/C34H41ClN2O8/c1-20(2)17-28-34(41)44-26(21(3)31-32(45-31)23-9-6-5-7-10-23)11-8-12-29(38)37-25(33(40)36-16-15-30(39)43-28)19-22-13-14-27(42-4)24(35)18-22/h5-10,12-14,18,20-21,25-26,28,31-32H,11,15-17,19H2,1-4H3,(H,36,40)(H,37,38)/b12-8+/t21-,25+,26-,28-,31+,32+/m0/s1
InChIKey ATKRDMWWPRZLSY-BJJCRNJMSA-N
Molecular Weight 641.161 g/mol
SMILES N1CCC(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)(CC(C)C)[H])=O
SPLASH splash10-056s-0931000000-11b3bb7a9321debe7074
Source of Spectrum C-117-12044-18
Wiley ID 1698265