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Details

Stereochemistry ABSOLUTE
Molecular Formula C44H71NO13
Molecular Weight 822.0334
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of Tacrolimus open ring

SMILES

[H][C@]1(CC[C@@H](O)[C@@H](C1)OC)\C=C(/C)[C@@H](O)[C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\C=C(/C)C[C@H](C)C[C@H](OC)[C@@]2([H])O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(O)=O

InChI

InChIKey=CIGNSOBMVLEHDI-LFZNUXCKSA-N
InChI=1S/C44H71NO13/c1-10-13-31(35(48)24-34(47)29(6)39(49)27(4)21-30-15-16-33(46)36(23-30)55-7)19-25(2)18-26(3)20-37(56-8)40-38(57-9)22-28(5)44(54,58-40)41(50)42(51)45-17-12-11-14-32(45)43(52)53/h10,19,21,26,28-34,36-40,46-47,49,54H,1,11-18,20,22-24H2,2-9H3,(H,52,53)/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1

HIDE SMILES / InChI

Molecular Formula C44H71NO13
Molecular Weight 822.0334
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 15:52:22 UTC 2023
Edited
by admin
on Thu Jul 06 15:52:22 UTC 2023
Record UNII
4LZ5DLK79R
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Tacrolimus open ring
Common Name English
TACROLIMUS HYDROLYZED LACTONE
Common Name English
(S)-1-(2-((2R,3R,5S,6R)-6-((1S,3S,5E,7R,10S,11R,12S,13E)-7-allyl-10,12-dihydroxy-14-((1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl)-1-methoxy-3,5,11,13-tetramethyl-8-oxotetradeca-5,13-dien-1-yl)-2-hydroxy-5-methoxy-3-methyltetrahydro-2H-pyran-2-yl)-2-oxoacety
Systematic Name English
TACROLIMUS HYDROXY ACID
Common Name English
Code System Code Type Description
FDA UNII
4LZ5DLK79R
Created by admin on Thu Jul 06 15:52:22 UTC 2023 , Edited by admin on Thu Jul 06 15:52:22 UTC 2023
PRIMARY
PUBCHEM
166177175
Created by admin on Thu Jul 06 15:52:22 UTC 2023 , Edited by admin on Thu Jul 06 15:52:22 UTC 2023
PRIMARY
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