Cyclic Depsipeptide (cryptophycin C isomer)

SpectraBase Compound ID	A4hq8pO60e7
InChI	InChI=1S/C35H43ClN2O7/c1-22(2)18-31-35(42)44-29(23(3)14-15-25-10-7-6-8-11-25)12-9-13-32(39)38-28(33(40)37-21-24(4)34(41)45-31)20-26-16-17-30(43-5)27(36)19-26/h6-11,13-17,19,22-24,28-29,31H,12,18,20-21H2,1-5H3,(H,37,40)(H,38,39)/b13-9+,15-14+/t23-,24-,28+,29+,31+/m1/s1
InChIKey	QLGFKEFRTAOKJU-FDUWFYLVSA-N Google Search
Mol Weight	639.2 g/mol
Molecular Formula	C35H43ClN2O7
Exact Mass	638.275879 g/mol

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SpectraBase Spectrum ID	7W1vxTGTCWc
Name	Cyclic Depsipeptide (cryptophycin C isomer)
Alternate Name(s)	Cryptophycin-46 (E)-(3S,6R,10S,16S)-10-(3-Chloro-4-methoxy-benzyl)-3-isobutyl-6-methyl-16-((E)-(R)-1-methyl-3-phenyl-allyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone (3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-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 Cryptophycin 46 (3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxy-phenyl)methyl]-3-isobutyl-6-methyl-16-[(E,1R)-1-methyl-3-phenyl-allyl]-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-[(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	C35H43ClN2O7
InChI	InChI=1S/C35H43ClN2O7/c1-22(2)18-31-35(42)44-29(23(3)14-15-25-10-7-6-8-11-25)12-9-13-32(39)38-28(33(40)37-21-24(4)34(41)45-31)20-26-16-17-30(43-5)27(36)19-26/h6-11,13-17,19,22-24,28-29,31H,12,18,20-21H2,1-5H3,(H,37,40)(H,38,39)/b13-9+,15-14+/t23-,24-,28+,29+,31+/m1/s1
InChIKey	QLGFKEFRTAOKJU-FDUWFYLVSA-N
Molecular Weight	639.189 g/mol
SMILES	N1C(\C=C\C[C@](OC([C@@](OC([C@@](CNC([C@@]1(Cc1cc(Cl)c(cc1)OC)[H])=O)(C)[H])=O)(CC(C)C)[H])=O)([C@@](\C=C\c1ccccc1)(C)[H])[H])=O
SPLASH	splash10-01ow-3930300000-232a9805adf03f4f9d17
Source of Spectrum	G4-60-303-2
Wiley ID	1606666