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Crytophycin A

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Crytophycin A
SpectraBase Compound ID GWxj7DpWQmk
InChI InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26+,27+,29+,31-,32-/m1/s1
InChIKey PSNOPSMXOBPNNV-XUMGCJJFSA-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 CjcyGCs5l6u
Name Crytophycin A
Alternate Name(s) (3S,6R,10R,16S)-10-(3-chloro-4-methoxybenzyl)-3-isobutyl-6-methyl-16-{(1S)-1-[(2S,3S)-3-phenyloxiranyl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (7S,8S)-cryptophycin A (3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-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,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-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,6R,10S,13E,16S)-10-[(3-chloro-4-methoxy-phenyl)methyl]-3-isobutyl-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,10S,13E,16S)-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6-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 C35H43ClN2O8
InChI InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26+,27+,29+,31-,32-/m1/s1
InChIKey PSNOPSMXOBPNNV-XUMGCJJFSA-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)(CC(C)C)[H])=O)(C)[H]
SPLASH splash10-002e-6980202000-3d721d0399836e71fe13
Source of Spectrum C-116-4734-1
Wiley ID 1413295