(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

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

Structure Search

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


					WM0HAQ4WNM

TACROLIMUS

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount: