Analyte Name

SMCC-DM4

CAS Number

1228105-52-9

Molecular Formula

C54 H72 Cl N5 O16 S

Molecular Weight

1114.691

Accurate Mass

1113.438

SMILES

COC1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC3CC(=O)N(CC4CCC(CC4)C(=O)ON5C(=O)CCC5=O)C3=O)[C@]6(C)O[C@H]6[C@H](C)[C@@H]7C[C@@]1(O)NC(=O)O7

InChI

InChI=1S/C54H72ClN5O16S/c1-29-12-11-13-39(72-10)54(70)27-37(73-51(69)56-54)30(2)47-53(6,75-47)40(26-44(64)58(8)35-23-33(22-29)24-36(71-9)46(35)55)74-49(67)31(3)57(7)41(61)20-21-52(4,5)77-38-25-45(65)59(48(38)66)28-32-14-16-34(17-15-32)50(68)76-60-42(62)18-19-43(60)63/h11-13,23-24,30-32,34,37-40,47,70H,14-22,25-28H2,1-10H3,(H,56,69)/b13-11+,29-12+/t30-,31+,32?,34?,37+,38?,39?,40?,47+,53+,54+/m1/s1

IUPAC

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat