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(E)-(3S,10R,16S)-10-(3-Chloro-4-methoxy-benzyl)-3-isobutyl-16-((E)-(R)-1-methyl-3-phenyl-allyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone

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(E)-(3S,10R,16S)-10-(3-Chloro-4-methoxy-benzyl)-3-isobutyl-16-((E)-(R)-1-methyl-3-phenyl-allyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone
SpectraBase Compound ID 4c52itC2B9q
InChI InChI=1S/C34H41ClN2O7/c1-22(2)19-30-34(41)44-28(23(3)13-14-24-9-6-5-7-10-24)11-8-12-31(38)37-27(33(40)36-18-17-32(39)43-30)21-25-15-16-29(42-4)26(35)20-25/h5-10,12-16,20,22-23,27-28,30H,11,17-19,21H2,1-4H3,(H,36,40)(H,37,38)/b12-8+,14-13+/t23-,27-,28+,30+/m1/s1
InChIKey XFXOMGLTDWTPTP-SEZBCZDQSA-N
Mol Weight 625.2 g/mol
Molecular Formula C34H41ClN2O7
Exact Mass 624.260229 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8IjnrydZWQW
Name (E)-(3S,10R,16S)-10-(3-Chloro-4-methoxy-benzyl)-3-isobutyl-16-((E)-(R)-1-methyl-3-phenyl-allyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone
Alternate Name(s) (3S,10R,13E,16S)-10-(3-chloro-4-methoxy-benzyl)-3-isobutyl-16-[(E,1R)-1-methyl-3-phenyl-allyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-diquinone Cryptophycin-29 (3S,10R,13E,16S)-10-[(3-chloro-4-methoxy-phenyl)methyl]-3-isobutyl-16-[(E,1R)-1-methyl-3-phenyl-allyl]-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-[(E,2R)-4-phenylbut-3-en-2-yl]-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-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
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Formula C34H41ClN2O7
InChI InChI=1S/C34H41ClN2O7/c1-22(2)19-30-34(41)44-28(23(3)13-14-24-9-6-5-7-10-24)11-8-12-31(38)37-27(33(40)36-18-17-32(39)43-30)21-25-15-16-29(42-4)26(35)20-25/h5-10,12-16,20,22-23,27-28,30H,11,17-19,21H2,1-4H3,(H,36,40)(H,37,38)/b12-8+,14-13+/t23-,27-,28+,30+/m1/s1
InChIKey XFXOMGLTDWTPTP-SEZBCZDQSA-N
Molecular Weight 625.162 g/mol
SMILES N1[C@@](C(NCCC(O[C@](C(O[C@]([C@@](\C=C\c2ccccc2)(C)[H])(C\C=C\C1=O)[H])=O)(CC(C)C)[H])=O)=O)(Cc1cc(Cl)c(cc1)OC)[H]
SPLASH splash10-055e-4941000000-7d1dfeed3838dcddb8ce
Source of Spectrum C-117-12044-19
Wiley ID 1698264