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

Details

Stereochemistry ABSOLUTE
Molecular Formula C19H25NO4
Molecular Weight 331.4061
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ECGONINE METHYL ESTER 2,6-DIMETHYLBENZOATE

SMILES

COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C3=C(C)C=CC=C3C)N2C

InChI

InChIKey=SPCLXCYHEGNTKK-QSJFSLAZSA-N
InChI=1S/C19H25NO4/c1-11-6-5-7-12(2)16(11)19(22)24-15-10-13-8-9-14(20(13)3)17(15)18(21)23-4/h5-7,13-15,17H,8-10H2,1-4H3/t13-,14+,15-,17+/m0/s1

HIDE SMILES / InChI

Molecular Formula C19H25NO4
Molecular Weight 331.4061
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 10:09:07 UTC 2023
Edited
by admin
on Sat Dec 16 10:09:07 UTC 2023
Record UNII
WFK26TP15R
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ECGONINE METHYL ESTER 2,6-DIMETHYLBENZOATE
Common Name English
ECGONINE 2,6-DIMETHYLBENZOYLMETHYLESTER
Common Name English
ECGONINE, METHYL ESTER, 2,6-DIMETHYLBENZOATE
Code English
8-AZABICYCLO(3.2.1)OCTANE-2-CARBOXYLIC ACID, 3-((2,6-DIMETHYLBENZOYL)OXY)-8-METHYL-, METHYL ESTER, (1R-(EXO,EXO))-
Systematic Name English
Code System Code Type Description
CAS
113186-25-7
Created by admin on Sat Dec 16 10:09:07 UTC 2023 , Edited by admin on Sat Dec 16 10:09:07 UTC 2023
PRIMARY
PUBCHEM
92135747
Created by admin on Sat Dec 16 10:09:07 UTC 2023 , Edited by admin on Sat Dec 16 10:09:07 UTC 2023
PRIMARY
FDA UNII
WFK26TP15R
Created by admin on Sat Dec 16 10:09:07 UTC 2023 , Edited by admin on Sat Dec 16 10:09:07 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE