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Details

Stereochemistry ABSOLUTE
Molecular Formula C44H69NO12
Molecular Weight 804.0199
Optical Activity UNSPECIFIED
Defined Stereocenters 13 / 13
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26AS)-5,15-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)-3,4,5,6,11,12,13,14,15,16,17,18,24,25,26,26A-HEXADECAHYDRO-7H-PYRID

SMILES

C=CC[C@]1([H])/C(/[H])=C(\C)/C[C@]([H])(C)C[C@@]([H])([C@]([H])([C@]([H])(C[C@@]([H])(C)C(=O)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O[C@]([H])(/C(=C(\[H])/[C@]3([H])CC[C@]([H])([C@@]([H])(C3)OC)O)/C)[C@]([H])(C)[C@]([H])(CC1=O)O)OC)O)OC

InChI

InChIKey=ZPKGWFOANXPORW-RCRFZRKUSA-N
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(55-8)40(50)38(56-9)22-27(4)39(49)41(51)43(52)45-17-12-11-14-32(45)44(53)57-42(29(6)34(47)24-35(31)48)28(5)21-30-15-16-33(46)36(23-30)54-7/h10,19,21,26-27,29-34,36-38,40,42,46-47,50H,1,11-18,20,22-24H2,2-9H3/b25-19+,28-21+/t26-,27+,29+,30-,31+,32-,33+,34-,36+,37-,38-,40+,42+/m0/s1

HIDE SMILES / InChI

Molecular Formula C44H69NO12
Molecular Weight 804.0199
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 13 / 13
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jun 25 21:29:08 UTC 2021
Edited
by admin
on Fri Jun 25 21:29:08 UTC 2021
Record UNII
CJ99AS37NC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26AS)-5,15-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)-3,4,5,6,11,12,13,14,15,16,17,18,24,25,26,26A-HEXADECAHYDRO-7H-PYRID
Systematic Name English
TACROLIMUS COMPOUND I [EP]
Common Name English
3H-PYRIDO(2,1-C)(1,4)OXAAZACYCLOTRICOSINE-1,7,19,20,21(4H,8H,23H)-PENTONE, 5,6,11,12,13,14,15,16,17,18,24,25,26,26A-TETRADECAHYDRO-5,15-DIHYDROXY-3-((1E)-2-((1R,3R,4R)-4-HYDROXY-3-METHOXYCYCLOHEXYL)-1-METHYLETHENYL)-14,16-DIMETHOXY-4,10,12,18-TETRAMETHYL
Systematic Name English
TACROLIMUS MONOHYDRATE IMPURITY F [EP]
Common Name English
Code System Code Type Description
FDA UNII
CJ99AS37NC
Created by admin on Fri Jun 25 21:29:08 UTC 2021 , Edited by admin on Fri Jun 25 21:29:08 UTC 2021
PRIMARY
CAS
1393890-33-9
Created by admin on Fri Jun 25 21:29:08 UTC 2021 , Edited by admin on Fri Jun 25 21:29:08 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP