3-ACETYLACONITINE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C36H49NO12
Molecular Weight	687.7738
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=CC=C7)[C@@H]5[C@]4(OC(C)=O)[C@@H](O)[C@@H]6OC)[C@H](C[C@H]2OC(C)=O)OC

InChI

InChIKey=RIPYIJVYDYCPKW-NNSXUSQFSA-N

InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,33+,34-,35+,36-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C36H49NO12
Molecular Weight	687.7738
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 `Wed Apr 02 12:12:27 GMT 2025` Edited by `admin` on `Wed Apr 02 12:12:27 GMT 2025`
Record UNII	N8Y4AH95JL
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3-ACETYLACONITINE

Common Name

English

3-Acetylaconitine [WHO-DD]

Preferred Name

English

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

Systematic Name

English

FLACONITINE

Common Name

English

3-O-ACETYLACONITINE

Common Name

English

ACONINE 3,8-DIACETATE 14-BENZOATE

Common Name

English

MONOACETYLACONITINE

Common Name

English

Code System Code Type Description

FDA UNII

N8Y4AH95JL