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Details

Stereochemistry ABSOLUTE
Molecular Formula C19H25NO4
Molecular Weight 331.4068
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BENZOYLPROPYLESTER ECGONINE

SMILES

CC(C)OC(=O)[C@]1([H])[C@@]2([H])CC[C@@]([H])(C[C@]1([H])OC(=O)c3ccccc3)N2C

InChI

InChIKey=NGJWCZYRIKMKEP-VVLHAWIVSA-N
InChI=1S/C19H25NO4/c1-12(2)23-19(22)17-15-10-9-14(20(15)3)11-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,12,14-17H,9-11H2,1-3H3/t14-,15+,16-,17+/m0/s1

HIDE SMILES / InChI

Molecular Formula C19H25NO4
Molecular Weight 331.4068
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 Jun 26 07:28:06 UTC 2021
Edited
by admin
on Sat Jun 26 07:28:06 UTC 2021
Record UNII
6VT73464P7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BENZOYLPROPYLESTER ECGONINE
Common Name English
8-AZABICYCLO(3.2.1)OCTANE-2-CARBOXYLIC ACID, 3-(BENZOYLOXY)-8-METHYL-, 1-METHYLETHYL ESTER, (1R,2R,3S,5S)-
Systematic Name English
BENZOYLECGONINE ISOPROPYL ESTER
Common Name English
Code System Code Type Description
CAS
137819-55-7
Created by admin on Sat Jun 26 07:28:06 UTC 2021 , Edited by admin on Sat Jun 26 07:28:06 UTC 2021
PRIMARY
PUBCHEM
15109306
Created by admin on Sat Jun 26 07:28:06 UTC 2021 , Edited by admin on Sat Jun 26 07:28:06 UTC 2021
PRIMARY
FDA UNII
6VT73464P7
Created by admin on Sat Jun 26 07:28:06 UTC 2021 , Edited by admin on Sat Jun 26 07:28:06 UTC 2021
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
SALT/SOLVATE -> PARENT
APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)
PARENT -> SALT/SOLVATE
Related Record Type Details
PARENT -> METABOLITE
URINE