DES(CYCLOHEXYL)-4-HYDROXYCYCLOHEXYL-SIPONIMOD

Details

Stereochemistry	ACHIRAL
Molecular Formula	C29H35F3N2O4
Molecular Weight	532.5944
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	1
Charge	0
Stereo Comments	Trans ring substitution

SHOW SMILES / InChI

Structure of DES(CYCLOHEXYL)-4-HYDROXYCYCLOHEXYL-SIPONIMOD

Structure Search

SMILES

[H][C@@]1(CC[C@H](O)CC1)C2=CC=C(CO\N=C(/C)C3=CC=C(CN4CC(C4)C(O)=O)C(CC)=C3)C=C2C(F)(F)F

InChI

InChIKey=YAFLTFXRHZSRPM-WXXGNJLCSA-N

InChI=1S/C29H35F3N2O4/c1-3-20-13-22(5-6-23(20)14-34-15-24(16-34)28(36)37)18(2)33-38-17-19-4-11-26(27(12-19)29(30,31)32)21-7-9-25(35)10-8-21/h4-6,11-13,21,24-25,35H,3,7-10,14-17H2,1-2H3,(H,36,37)/b33-18+/t21-,25-

HIDE SMILES / InChI

Molecular Formula	C29H35F3N2O4
Molecular Weight	532.5944
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:36:59 UTC 2023` Edited by `admin` on `Sat Dec 16 14:36:59 UTC 2023`
Record UNII	9S2E2QT92D
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DES(CYCLOHEXYL)-4-HYDROXYCYCLOHEXYL-SIPONIMOD

Common Name

English

SIPONIMOD METABOLITE M5

Common Name

English

Code System Code Type Description

CAS

2248096-45-7

Created by admin on Sat Dec 16 14:36:59 UTC 2023 , Edited by admin on Sat Dec 16 14:36:59 UTC 2023

PRIMARY

FDA UNII

9S2E2QT92D

Created by admin on Sat Dec 16 14:36:59 UTC 2023 , Edited by admin on Sat Dec 16 14:36:59 UTC 2023

PRIMARY

Related Record Type Details


					RR6P8L282I

Siponimod

PARENT -> METABOLITE INACTIVE

Interaction Type:

MAJOR

Qualification:

FECAL; PLASMA; URINE

Amount:

Name	Property Type	Parameters
Biological Half-life	PHARMACOKINETIC

Volume of Distribution	PHARMACOKINETIC

BRAIN/PLASMA RATIO	PHARMACOKINETIC	SPECIES BIOLOGICAL