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.[H][C@@]12[C@H]3C[C@@](O)([C@@H]1OC(=O)C4=CC(OC)=C(OC)C=C4)[C@H](C[C@]2(OC(C)=O)[C@H]5[C@H](OC)[C@@]6([H])[C@]37C5N(CC)C[C@]6(COC)[C@H](O)C[C@@H]7OC)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	BrH
Molecular Weight	80.912
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	12 / 14
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:29:50 UTC 2023` Edited by `admin` on `Sat Dec 16 09:29:50 UTC 2023`
Record UNII	C2F3P473LK
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PSEUDOACONITINE HYDROBROMIDE TRIHYDRATE

Common 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

PSEUDOACONITINE HYDROBROMIDE TRIHYDRATE [MI]

Common Name

English

Code System Code Type Description

FDA UNII

C2F3P473LK

Created by admin on Sat Dec 16 09:29:50 UTC 2023 , Edited by admin on Sat Dec 16 09:29:50 UTC 2023

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PUBCHEM

90478912

Created by admin on Sat Dec 16 09:29:50 UTC 2023 , Edited by admin on Sat Dec 16 09:29:50 UTC 2023

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MERCK INDEX

m440

Created by admin on Sat Dec 16 09:29:50 UTC 2023 , Edited by admin on Sat Dec 16 09:29:50 UTC 2023

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Merck Index

CAS

25378-41-0

Created by admin on Sat Dec 16 09:29:50 UTC 2023 , Edited by admin on Sat Dec 16 09:29:50 UTC 2023

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