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Details

Stereochemistry ABSOLUTE
Molecular Formula C57H76IN3O22S4
Molecular Weight 1410.385
Optical Activity UNSPECIFIED
Defined Stereocenters 19 / 19
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of N-ACETYL CALICHEAMICIN

SMILES

CCN([C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@@H](O)[C@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)C4=C(C)C(I)=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)C(OC)=C4OC)[C@@H](C)O3)[C@@H](C)O[C@H]2O[C@H]6C#CC=CC#C[C@]7(O)CC(=O)C(NC(=O)OC)=C6C7=CCSSSC)C(C)=O

InChI

InChIKey=WPDOZYZAJKUVRZ-IOCYQWGVSA-N
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

HIDE SMILES / InChI

Molecular Formula C57H76IN3O22S4
Molecular Weight 1410.385
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 19 / 19
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Targets

Primary TargetPharmacologyConditionPotency

PubMed

Substance Class Chemical
Record UNII
O5OM4Y63JX
Record Status Validated (UNII)
Record Version