JESACONITINE PERCHLORATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C35H49NO12.ClHO4
Molecular Weight	776.222
Optical Activity	UNSPECIFIED
Defined Stereocenters	15 / 15
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OCl(=O)(=O)=O.[H][C@@]12[C@H]3C[C@@](O)([C@@H]1OC(=O)C4=CC=C(OC)C=C4)[C@@H](OC)[C@H](O)[C@]2(OC(C)=O)[C@@]5([H])[C@H](OC)[C@@]6([H])[C@]37[C@@H]5N(CC)C[C@]6(COC)[C@H](O)C[C@@H]7OC

InChI

InChIKey=MSHVGYFDENAKQB-MWBCLGEWSA-N

InChI=1S/C35H49NO12.ClHO4/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34;2-1(3,4)5/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3;(H,2,3,4,5)/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,32+,33-,34+,35-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	ClHO4
Molecular Weight	100.459
Charge	0
Count

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

Molecular Formula	C35H49NO12
Molecular Weight	675.7631
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	12 / 15
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:13:24 GMT 2023` Edited by `admin` on `Fri Dec 15 15:13:24 GMT 2023`
Record UNII	7H1YB8J46Z
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

JESACONITINE PERCHLORATE

Common Name

English

ACONITANE-3,8,13,14,15-PENTOL, 20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-, 8-ACETATE 14-(4-METHOXYBENZOATE), (1.ALPHA.,3.ALPHA.,6.ALPHA.,14.ALPHA.,15.ALPHA.,16.BETA.)-, PERCHLORATE (SALT)

Common Name

English

JESACONITINE PERCHLORATE [MI]

Common Name

English

Code System Code Type Description

MERCK INDEX

m6583

Created by admin on Fri Dec 15 15:13:24 GMT 2023 , Edited by admin on Fri Dec 15 15:13:24 GMT 2023

PRIMARY

Merck Index

CAS

70806-59-6

Created by admin on Fri Dec 15 15:13:24 GMT 2023 , Edited by admin on Fri Dec 15 15:13:24 GMT 2023

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PUBCHEM

91617811

Created by admin on Fri Dec 15 15:13:24 GMT 2023 , Edited by admin on Fri Dec 15 15:13:24 GMT 2023

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FDA UNII

7H1YB8J46Z

Created by admin on Fri Dec 15 15:13:24 GMT 2023 , Edited by admin on Fri Dec 15 15:13:24 GMT 2023

PRIMARY