SCOPOLAMINE HYDROBROMIDE SESQUIHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C17H21NO4.2BrH.3H2O
Molecular Weight	822.576
Optical Activity	UNSPECIFIED
Defined Stereocenters	12 / 12
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of SCOPOLAMINE HYDROBROMIDE SESQUIHYDRATE

Structure Search

SMILES

O.O.O.Br.Br.[H][C@@]12O[C@]1([H])[C@H]3C[C@H](C[C@@H]2N3C)OC(=O)[C@H](CO)C4=CC=CC=C4.[H][C@@]56O[C@]5([H])[C@H]7C[C@H](C[C@@H]6N7C)OC(=O)[C@H](CO)C8=CC=CC=C8

InChI

InChIKey=VTPLKBFKUNWIDR-RHTGCBPOSA-N

InChI=1S/2C17H21NO4.2BrH.3H2O/c2*1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;;/h2*2-6,11-16,19H,7-9H2,1H3;2*1H;3*1H2/t2*11-,12-,13-,14+,15-,16+;;;;;/m11...../s1

HIDE SMILES / InChI

Molecular Formula	C17H21NO4
Molecular Weight	303.3529
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	BrH
Molecular Weight	80.912
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:02:12 GMT 2023` Edited by `admin` on `Sat Dec 16 11:02:12 GMT 2023`
Record UNII	68D3IN705B
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SCOPOLAMINE HYDROBROMIDE SESQUIHYDRATE

Common Name

English

BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, 9-METHYL-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NON-7-YL ESTER, HYDROBROMIDE, HYDRATE (2:3), (7(S)-(1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.))-

Systematic Name

English

Code System Code Type Description

FDA UNII

68D3IN705B

Created by admin on Sat Dec 16 11:02:12 GMT 2023 , Edited by admin on Sat Dec 16 11:02:12 GMT 2023

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PUBCHEM

177942

Created by admin on Sat Dec 16 11:02:12 GMT 2023 , Edited by admin on Sat Dec 16 11:02:12 GMT 2023

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CAS

152612-85-6

Created by admin on Sat Dec 16 11:02:12 GMT 2023 , Edited by admin on Sat Dec 16 11:02:12 GMT 2023

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EPA CompTox

DTXSID90872450

Created by admin on Sat Dec 16 11:02:12 GMT 2023 , Edited by admin on Sat Dec 16 11:02:12 GMT 2023

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Related Record Type Details


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SCOPOLAMINE HYDROBROMIDE ANHYDROUS

ANHYDROUS->SOLVATE