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Val-Cit-PAB-Exatecan
CAS Number: 2227350-99-2
IUPAC name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
Molecular formula: C43H49FN8O9
Molecular weight: 840.9
InChI: InChI=1S/C43H49FN8O9/c1-5-43(59)27-15-32-36-25(17-52(32)39(55)26(27)19-60-40(43)56)34-29(13-12-24-21(4)28(44)16-31(49-36)33(24)34)51-42(58)61-18-22-8-10-23(11-9-22)48-37(53)30(7-6-14-47-41(46)57)50-38(54)35(45)20(2)3/h8-11,15-16,20,29-30,35,59H,5-7,12-14,17-19,45H2,1-4H3,(H,48,53)(H,50,54)(H,51,58)(H3,46,47,57)/t29-,30-,35-,43-/m0/s1
InChIKey: JRIHOFFBVWRHMO-NMNMEXSISA-N
SMILES: -
EINECS: CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)N)O
