Catalog Number:
AG008TP8
Chemical Name:
N-Acetyl-Calicheamicin
CAS Number:
108212-76-6
Molecular Formula:
C57H76IN3O22S4
Molecular Weight:
1410.3847
MDL Number:
MFCD29924715
IUPAC Name:
S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
InChI:
InChI=1S/C57H76IN3O22S4/c1-13-61(30(6)62)32-25-76-37(23-36(32)71-7)81-50-45(66)42(27(3)78-55(50)80-35-18-16-14-15-17-20-57(70)24-34(64)43(59-56(69)75-11)40(35)31(57)19-21-85-87-84-12)60-83-38-22-33(63)52(29(5)77-38)86-53(68)39-26(2)41(58)48(51(74-10)47(39)72-8)82-54-46(67)49(73-9)44(65)28(4)79-54/h14-15,19,27-29,32-33,35-38,42,44-46,49-50,52,54-55,60,63,65-67,70H,13,21-25H2,1-12H3,(H,59,69)/b15-14-,31-19+/t27-,28+,29-,32+,33+,35+,36+,37+,38+,42-,44+,45+,46-,49-,50-,52-,54+,55+,57+/m1/s1
InChI Key:
WPDOZYZAJKUVRZ-IOCYQWGVSA-N
SMILES:
CSSSC/C=C\1/[C@]2(O)C#C/C=C\C#C[C@@H](C1=C(C(=O)C2)NC(=O)OC)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@H](C1)OC)N(C(=O)C)CC)O)NO[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)SC(=O)c1c(C)c(I)c(c(c1OC)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC)O
