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Details

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

SHOW SMILES / InChI
Structure of 36-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[C@@](C)(O)\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=JKULHACLUIREPW-WNZIFQITSA-N
InChI=1S/C56H87NO17/c1-33-17-13-12-15-23-55(8,67)30-37(5)48(62)49(71-11)47(61)36(4)25-34(2)42(60)29-45(35(3)26-39-20-22-43(46(27-39)70-10)73-53(66)54(7,31-58)32-59)72-52(65)41-18-14-16-24-57(41)51(64)50(63)56(68)38(6)19-21-40(74-56)28-44(33)69-9/h12-13,15,17,23,25,34-35,37-41,43-47,49,58-59,61,67-68H,14,16,18-22,24,26-32H2,1-11H3/b13-12+,23-15+,33-17+,36-25+/t34-,35-,37-,38-,39+,40+,41+,43-,44+,45+,46-,47-,49-,55+,56-/m1/s1

HIDE SMILES / InChI

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

Approval Year

Substance Class Chemical
Record UNII
CJ53D4I5U1
Record Status Validated (UNII)
Record Version