BIKHACONITINE MONOHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C36H51NO11.H2O
Molecular Weight	691.8055
Optical Activity	UNSPECIFIED
Defined Stereocenters	13 / 13
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC(OC)=C(OC)C=C7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

InChI

InChIKey=QACRKOKTPLCKAT-SFBKVLHYSA-N

InChI=1S/C36H51NO11.H2O/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5;/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3;1H2/t21-,24+,25+,26-,27+,28+,29-,30+,31-,33+,34+,35-,36+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C36H51NO11
Molecular Weight	673.7902
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	13 / 13
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

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:32:08 GMT 2025` Edited by `admin` on `Mon Mar 31 23:32:08 GMT 2025`
Record UNII	E122S1F674
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BIKHACONITINE MONOHYDRATE

Common Name

English

BIKHACONITINE MONOHYDRATE [MI]

Preferred Name

English

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

Systematic Name

English

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

Systematic Name

English

Code System Code Type Description

FDA UNII

E122S1F674

Created by admin on Mon Mar 31 23:32:08 GMT 2025 , Edited by admin on Mon Mar 31 23:32:08 GMT 2025

PRIMARY

PUBCHEM

131634222

Created by admin on Mon Mar 31 23:32:08 GMT 2025 , Edited by admin on Mon Mar 31 23:32:08 GMT 2025

PRIMARY

CAS

6078-27-9

Created by admin on Mon Mar 31 23:32:08 GMT 2025 , Edited by admin on Mon Mar 31 23:32:08 GMT 2025

PRIMARY

MERCK INDEX

m2489

Created by admin on Mon Mar 31 23:32:08 GMT 2025 , Edited by admin on Mon Mar 31 23:32:08 GMT 2025

PRIMARY

Merck Index

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