U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C44H69NO12
Molecular Weight 804.0182
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of TACROLIMUS ANHYDROUS 19-EPIMER

SMILES

[H][C@]1(CC[C@@H](O)[C@@H](C1)OC)\C=C(/C)[C@@]2([H])OC(=O)[C@]3([H])CCCCN3C(=O)C(=O)[C@@]4(O)O[C@@]([H])([C@H](C[C@H]4C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)OC

InChI

InChIKey=QJJXYPPXXYFBGM-XTNLUGHASA-N
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/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 C44H69NO12
Molecular Weight 804.0182
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 16:40:20 UTC 2023
Edited
by admin
on Thu Jul 06 16:40:20 UTC 2023
Record UNII
CN64Z1Q9FN
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
TACROLIMUS ANHYDROUS 19-EPIMER
Common Name English
TACROLIMUS MONOHYDRATE IMPURITY G [EP IMPURITY]
Common Name English
TACROLIMUS COMPOUND II [EP IMPURITY]
Common Name English
TACROLIMUS 19-EPIMER [USP IMPURITY]
Common Name English
TACROLIMUS 19-EPIMER
Common Name English
Code System Code Type Description
PUBCHEM
13819073
Created by admin on Thu Jul 06 16:40:20 UTC 2023 , Edited by admin on Thu Jul 06 16:40:20 UTC 2023
PRIMARY
CAS
144490-63-1
Created by admin on Thu Jul 06 16:40:20 UTC 2023 , Edited by admin on Thu Jul 06 16:40:20 UTC 2023
PRIMARY
FDA UNII
CN64Z1Q9FN
Created by admin on Thu Jul 06 16:40:20 UTC 2023 , Edited by admin on Thu Jul 06 16:40:20 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP