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Details

Stereochemistry EPIMERIC
Molecular Formula C56H87NO17
Molecular Weight 1046.2886
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-OXIDE TEMSIROLIMUS

SMILES

C[C@]1([H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)/[C@]([H])(C[C@]2([H])CC[C@@]([H])(C)[C@@](C(=O)C(=O)N3(=O)CCCC[C@@]3([H])C(=O)O[C@@]([H])(CC(=O)[C@]([H])(C)/C(/[H])=C(\C)/[C@]([H])([C@]([H])(C(=O)[C@]([H])(C)C1)OC)O)[C@]([H])(C)C[C@]4([H])CC[C@]([H])([C@@]([H])(C4)OC)OC(=O)C(C)(CO)CO)(O)O2)OC

InChI

InChIKey=ZXMHGJZLYQZKSH-NEUARSIPSA-N
InChI=1S/C56H87NO17/c1-33-17-13-12-14-18-34(2)45(69-9)29-41-22-20-39(7)56(67,74-41)51(63)52(64)57(68)24-16-15-19-42(57)53(65)72-46(30-43(60)35(3)26-38(6)49(62)50(71-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)70-10)73-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-,57?/m1/s1

HIDE SMILES / InChI

Molecular Formula C56H87NO17
Molecular Weight 1046.2886
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 15 / 16
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jun 25 22:24:17 UTC 2021
Edited
by admin
on Fri Jun 25 22:24:17 UTC 2021
Record UNII
E1EHI6L1G0
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-OXIDE TEMSIROLIMUS
Common Name English
RAPAMYCIN, 42-(3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYLPROPANOATE), 17-OXIDE
Systematic Name English
TEMSIROLIMUS METABOLITE M12
Common Name English
Code System Code Type Description
PUBCHEM
145722616
Created by admin on Fri Jun 25 22:24:17 UTC 2021 , Edited by admin on Fri Jun 25 22:24:17 UTC 2021
PRIMARY
CAS
876060-68-3
Created by admin on Fri Jun 25 22:24:17 UTC 2021 , Edited by admin on Fri Jun 25 22:24:17 UTC 2021
PRIMARY
FDA UNII
E1EHI6L1G0
Created by admin on Fri Jun 25 22:24:17 UTC 2021 , Edited by admin on Fri Jun 25 22:24:17 UTC 2021
PRIMARY
Related Record Type Details
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