U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

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 of 3-ACETYLACONITINE

SMILES

[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](C[C@@H]7OC)OC(C)=O

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

Approval Year

Name Type Language
3-ACETYLACONITINE
Common 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
3-Acetylaconitine [WHO-DD]
Common 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
Created by admin on Sat Dec 16 18:45:51 GMT 2023 , Edited by admin on Sat Dec 16 18:45:51 GMT 2023
PRIMARY
PUBCHEM
102063144
Created by admin on Sat Dec 16 18:45:51 GMT 2023 , Edited by admin on Sat Dec 16 18:45:51 GMT 2023
PRIMARY
EPA CompTox
DTXSID60998439
Created by admin on Sat Dec 16 18:45:51 GMT 2023 , Edited by admin on Sat Dec 16 18:45:51 GMT 2023
PRIMARY
CAS
77181-26-1
Created by admin on Sat Dec 16 18:45:51 GMT 2023 , Edited by admin on Sat Dec 16 18:45:51 GMT 2023
PRIMARY