PSEUDOACONITINE HYDROBROMIDE TRIHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C36H51NO12.BrH.3H2O
Molecular Weight	824.747
Optical Activity	UNSPECIFIED
Defined Stereocenters	14 / 14
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of PSEUDOACONITINE HYDROBROMIDE TRIHYDRATE

Structure Search

SMILES

O.O.O.Br.CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=C(OC)C(OC)=C7)[C@@H]5[C@@]4(C[C@@H]6OC)OC(C)=O)[C@H](C[C@H]2O)OC

InChI

InChIKey=FGVXGVNXRADMAQ-VOENYIPNSA-N

InChI=1S/C36H51NO12.BrH.3H2O/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5;;;;/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3;1H;3*1H2/t20-,23-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34+,35-,36+;;;;/m1..../s1

HIDE SMILES / InChI

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	C36H51NO12
Molecular Weight	689.7896
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	14 / 14
E/Z Centers	0
Optical Activity	UNSPECIFIED

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

PubMed

Title	Date	PubMed
Flowers of evil.	2010-11-06	21056765
Overdose effect of aconite containing Ayurvedic Medicine ('Mahashankha Vati').	2010-07	21170213
Mesaconitine.	2008-05-10	21202557
Gene duplication of coagulation factor V and origin of venom prothrombin activator in Pseudonaja textilis snake.	2005-03	15735790
Novel products from oxidation of the norditerpenoid alkaloid pseudaconine with HIO4.	2001-06	11411517

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:41:33 GMT 2025` Edited by `admin` on `Mon Mar 31 22:41:33 GMT 2025`
Record UNII	C2F3P473LK
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PSEUDOACONITINE HYDROBROMIDE TRIHYDRATE

Common Name

English

PSEUDOACONITINE HYDROBROMIDE TRIHYDRATE [MI]

Preferred Name

English

ACONITANE-3,8,13,14-TETROL, 20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-, 8-ACETATE 14-(3,4-DIMETHOXYBENZOATE), HYDROBROMIDE, TRIHYDRATE, (1.ALPHA.,3.ALPHA.,6.ALPHA.,14.ALPHA.,16.BETA.)-

Systematic Name

English

Code System Code Type Description

FDA UNII

C2F3P473LK

Created by admin on Mon Mar 31 22:41:33 GMT 2025 , Edited by admin on Mon Mar 31 22:41:33 GMT 2025

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PUBCHEM

90478912

Created by admin on Mon Mar 31 22:41:33 GMT 2025 , Edited by admin on Mon Mar 31 22:41:33 GMT 2025

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MERCK INDEX

m440

Created by admin on Mon Mar 31 22:41:33 GMT 2025 , Edited by admin on Mon Mar 31 22:41:33 GMT 2025

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Merck Index

CAS

25378-41-0

Created by admin on Mon Mar 31 22:41:33 GMT 2025 , Edited by admin on Mon Mar 31 22:41:33 GMT 2025

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