JESACONITINE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C35H49NO12
Molecular Weight	675.7631
Optical Activity	UNSPECIFIED
Defined Stereocenters	15 / 15
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

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=C7)[C@@H]5[C@]4(OC(C)=O)[C@@H](O)[C@@H]6OC)[C@H](C[C@H]2O)OC

InChI

InChIKey=MGTJNQWIXFSPLC-DMCHUPBKSA-N

InChI=1S/C35H49NO12/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/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,32+,33-,34+,35-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C35H49NO12
Molecular Weight	675.7631
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 20:04:16 GMT 2025` Edited by `admin` on `Mon Mar 31 20:04:16 GMT 2025`
Record UNII	8AR7G4VMN4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

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.)-

Preferred Name

English

JESACONITINE

Common Name

English

JESACONITINE [MI]

Common Name

English

DIESACONITINE

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID80936772