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Details

Stereochemistry EPIMERIC
Molecular Formula C56H87NO17
Molecular Weight 1046.2865
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 35-HYDROXYL TEMSIROLIMUS

SMILES

CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C(O)[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1OC(=O)C(C)(CO)CO

InChI

InChIKey=KQIFNDFOEYDKSI-FBQKAEJRSA-N
InChI=1S/C56H87NO17/c1-32-17-13-12-14-18-33(2)47(61)38(7)49(63)50(71-11)48(62)36(5)25-34(3)42(60)29-45(35(4)26-39-21-23-43(46(27-39)70-10)73-54(67)55(8,30-58)31-59)72-53(66)41-19-15-16-24-57(41)52(65)51(64)56(68)37(6)20-22-40(74-56)28-44(32)69-9/h12-14,17-18,25,33-35,37-41,43-48,50,58-59,61-62,68H,15-16,19-24,26-31H2,1-11H3/b13-12+,18-14+,32-17+,36-25+/t33-,34-,35-,37-,38-,39+,40+,41+,43-,44+,45+,46-,47?,48-,50-,56-/m1/s1

HIDE SMILES / InChI

Molecular Formula C56H87NO17
Molecular Weight 1046.2865
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 15 / 16
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
7D8AE6F258
Record Status Validated (UNII)
Record Version