1-DEHYDROPENBUTOLOL 2-GLUCURONIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C24H35NO8
Molecular Weight	465.5366
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 1-DEHYDROPENBUTOLOL 2-GLUCURONIDE

Structure Search

SMILES

CC(C)(C)NC=C(COC1=C(C=CC=C1)C2CCCC2)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O

InChI

InChIKey=UPSDNBCAXQUGKP-KHYDEXNFSA-N

InChI=1S/C24H35NO8/c1-24(2,3)25-12-15(32-23-20(28)18(26)19(27)21(33-23)22(29)30)13-31-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-12,14,18-21,23,25-28H,4-5,8-9,13H2,1-3H3,(H,29,30)/t18-,19-,20+,21-,23+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C24H35NO8
Molecular Weight	465.5366
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:53:38 UTC 2023` Edited by `admin` on `Sat Dec 16 10:53:38 UTC 2023`
Record UNII	PLE3FG4R6N
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

1-DEHYDROPENBUTOLOL 2-GLUCURONIDE

Common Name

English

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 1-((2-CYCLOPENTYLPHENOXY)METHYL)-2-((1,1-DIMETHYLETHYL)AMINO)ETHENYL

Systematic Name

English

Code System Code Type Description

FDA UNII

PLE3FG4R6N

Created by admin on Sat Dec 16 10:53:38 UTC 2023 , Edited by admin on Sat Dec 16 10:53:38 UTC 2023

PRIMARY

PUBCHEM

91810605

Created by admin on Sat Dec 16 10:53:38 UTC 2023 , Edited by admin on Sat Dec 16 10:53:38 UTC 2023

PRIMARY

CAS

112829-48-8

Created by admin on Sat Dec 16 10:53:38 UTC 2023 , Edited by admin on Sat Dec 16 10:53:38 UTC 2023

PRIMARY

Related Record Type Details


					78W62V43DY

PENBUTOLOL

PARENT -> METABOLITE

Qualification:

URINE