ACONITINE HYDROCHLORIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C34H47NO11.ClH
Molecular Weight	682.198
Optical Activity	UNSPECIFIED
Defined Stereocenters	15 / 15
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

Cl.[H][C@@]12[C@H]3C[C@@](O)([C@@H]1OC(=O)C4=CC=CC=C4)[C@@H](OC)[C@H](O)[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

InChI

InChIKey=GTRQCTQDPIUIMX-PHFVEKHWSA-N

InChI=1S/C34H47NO11.ClH/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33;/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3;1H/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

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

Molecular Formula	C34H47NO11
Molecular Weight	645.7371
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 `Sat Dec 16 08:26:50 UTC 2023` Edited by `admin` on `Sat Dec 16 08:26:50 UTC 2023`
Record UNII	DFU5RIN74Y
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ACONITINE HYDROCHLORIDE

Common Name

English

ACONITINE HYDROCHLORIDE ANHYDROUS [MI]

Common Name

English

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

Systematic Name

English

ACONITINE HYDROCHLORIDE ANHYDROUS

Common Name

English

Code System Code Type Description

ECHA (EC/EINECS)

227-978-3