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Details

Stereochemistry ABSOLUTE
Molecular Formula C44H69NO12
Molecular Weight 804.0199
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of TACROLIMUS ANHYDROUS 8-EPIMER

SMILES

C=CC[C@@]1([H])/C(/[H])=C(\C)/C[C@]([H])(C)C[C@@]([H])([C@]2([H])[C@]([H])(C[C@@]([H])(C)[C@@](C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O[C@]([H])(/C(=C(\[H])/[C@]4([H])CC[C@]([H])([C@@]([H])(C4)OC)O)/C)[C@]([H])(C)[C@]([H])(CC1=O)O)(O)O2)OC)OC

InChI

InChIKey=QJJXYPPXXYFBGM-NCGCDJFJSA-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 804.0199
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 Sat Jun 26 04:58:56 UTC 2021
Edited
by admin
on Sat Jun 26 04:58:56 UTC 2021
Record UNII
294O3172M2
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
TACROLIMUS ANHYDROUS 8-EPIMER
Common Name English
TACROLIMUS MONOHYDRATE IMPURITY D [EP]
Common Name English
(3S,4R,5S,8S,9E,12S,14S,15R,16S,18R,19R,26AS)-5,19-DIHYDROXY-3-((1E)-1-((1R,3R,4R)-4-HYDROXY-3-METHOXYCYCLOHEXYL)PROP-1-EN-2-YL)-14,16-DIMETHOXY-4,10,12,18-TETRAMETHYL-8-(PROP-2-EN-1-YL)-3,4,5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26A-OCTADECAHYDRO-7H-
Systematic Name English
8-EPI-TACROLIMUS
Common Name English
8-EPITACROLIMUS
Common Name English
15,19-EPOXY-3H-PYRIDO(2,1-C)(1,4)OXAAZACYCLOTRICOSINE-1,7,20,21(4H,23H)-TETRONE, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26A-HEXADECAHYDRO-5,19-DIHYDROXY-3-(2-(4-HYDROXY-3-METHOXYCYCLOHEXYL)-1-METHYLETHENYL)-14,16-DIMETHOXY-4,10,12,18-TETRAMETHYL-8-(2-
Systematic Name English
TACROLIMUS 8-EPIMER [USP-RS]
Common Name English
Code System Code Type Description
PUBCHEM
13006299
Created by admin on Sat Jun 26 04:58:56 UTC 2021 , Edited by admin on Sat Jun 26 04:58:56 UTC 2021
PRIMARY
CAS
129212-35-7
Created by admin on Sat Jun 26 04:58:56 UTC 2021 , Edited by admin on Sat Jun 26 04:58:56 UTC 2021
PRIMARY
FDA UNII
294O3172M2
Created by admin on Sat Jun 26 04:58:56 UTC 2021 , Edited by admin on Sat Jun 26 04:58:56 UTC 2021
PRIMARY
USP_CATALOG
1642824
Created by admin on Sat Jun 26 04:58:56 UTC 2021 , Edited by admin on Sat Jun 26 04:58:56 UTC 2021
PRIMARY USP-RS
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