U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C43H69NO11
Molecular Weight 776.0081
Optical Activity UNSPECIFIED
Defined Stereocenters 13 / 13
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of TACROLIMUS IMPURITY H

SMILES

CO[C@@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@@H](C)[C@H](OC(=O)[C@@H]1CCCCN1C=O)C(\C)=C\[C@@H]2CC[C@@H](O)[C@@H](C2)OC)[C@H]3OC(=O)[C@H](C)C[C@@H]3OC

InChI

InChIKey=LUBLZMAEBCCRLW-HTLAODBJSA-N
InChI=1S/C43H69NO11/c1-10-13-32(19-26(2)18-27(3)20-38(52-8)41-39(53-9)22-29(5)42(49)55-41)36(48)24-35(47)30(6)40(54-43(50)33-14-11-12-17-44(33)25-45)28(4)21-31-15-16-34(46)37(23-31)51-7/h10,19,21,25,27,29-35,37-41,46-47H,1,11-18,20,22-24H2,2-9H3/b26-19+,28-21+/t27-,29+,30+,31-,32+,33-,34+,35-,37+,38-,39-,40+,41+/m0/s1

HIDE SMILES / InChI

Molecular Formula C43H69NO11
Molecular Weight 776.0081
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 13 / 13
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
XB5YB7L8RD
Record Status Validated (UNII)
Record Version