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

Details

Stereochemistry ABSOLUTE
Molecular Formula 2C22H33NO3.14H2O.H2O4S
Molecular Weight 1069.297
Optical Activity UNSPECIFIED
Defined Stereocenters 18 / 18
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of AJACONINE SULFATE HEPTAHYDRATE

SMILES

O.O.O.O.O.O.O.O.O.O.O.O.O.O.OS(O)(=O)=O.C[C@@]12CCC[C@]34[C@@H](O[C@H](C[C@H]13)[C@@]56CC[C@@H](C[C@@H]45)C(=C)[C@H]6O)N(CCO)C2.C[C@@]78CCC[C@]9%10[C@@H](O[C@H](C[C@H]79)[C@@]%11%12CC[C@@H](C[C@@H]%10%11)C(=C)[C@H]%12O)N(CCO)C8

InChI

InChIKey=IXHGLOQGWHNBAB-GFJUXCKQSA-N
InChI=1S/2C22H33NO3.H2O4S.14H2O/c2*1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21;1-5(2,3)4;;;;;;;;;;;;;;/h2*14-19,24-25H,1,3-12H2,2H3;(H2,1,2,3,4);14*1H2/t2*14-,15+,16-,17+,18+,19+,20-,21-,22+;;;;;;;;;;;;;;;/m00.............../s1

HIDE SMILES / InChI

Molecular Formula H2O4S
Molecular Weight 98.078
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C22H33NO3
Molecular Weight 359.5023
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
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 21:53:44 GMT 2025
Edited
by admin
on Mon Mar 31 21:53:44 GMT 2025
Record UNII
0265ON191Z
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
AJACONINE SULFATE HEPTAHYDRATE
MI  
Common Name English
AJACONINE SULFATE HEPTAHYDRATE [MI]
Preferred Name English
AJACONINE, SULFATE (2:1) (SALT), HEPTAHYDRATE
Common Name English
Code System Code Type Description
FDA UNII
0265ON191Z
Created by admin on Mon Mar 31 21:53:44 GMT 2025 , Edited by admin on Mon Mar 31 21:53:44 GMT 2025
PRIMARY
CAS
25378-36-3
Created by admin on Mon Mar 31 21:53:44 GMT 2025 , Edited by admin on Mon Mar 31 21:53:44 GMT 2025
PRIMARY
MERCK INDEX
m1456
Created by admin on Mon Mar 31 21:53:44 GMT 2025 , Edited by admin on Mon Mar 31 21:53:44 GMT 2025
PRIMARY Merck Index
PUBCHEM
72710659
Created by admin on Mon Mar 31 21:53:44 GMT 2025 , Edited by admin on Mon Mar 31 21:53:44 GMT 2025
PRIMARY