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Details

Stereochemistry ABSOLUTE
Molecular Formula C21H26N2O5S
Molecular Weight 418.507
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PYRIDO(2,1-A)(2)BENZAZEPINE-4-CARBOXYLIC ACID, 7-(((2S)-2-(ACETYLTHIO)-1-OXOBUTYL)AMINO)-1,2,3,4,6,7,8,12B-OCTAHYDRO-6-OXO-, (4S,7S,12BR)-

SMILES

[H][C@]12CCC[C@H](N1C(=O)[C@H](CC3=CC=CC=C23)NC(=O)[C@H](CC)SC(C)=O)C(O)=O

InChI

InChIKey=LDKLPCDONJXXJY-MHORFTMASA-N
InChI=1S/C21H26N2O5S/c1-3-18(29-12(2)24)19(25)22-15-11-13-7-4-5-8-14(13)16-9-6-10-17(21(27)28)23(16)20(15)26/h4-5,7-8,15-18H,3,6,9-11H2,1-2H3,(H,22,25)(H,27,28)/t15-,16+,17-,18-/m0/s1

HIDE SMILES / InChI

Molecular Formula C21H26N2O5S
Molecular Weight 418.507
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 08:36:10 GMT 2023
Edited
by admin
on Sat Dec 16 08:36:10 GMT 2023
Record UNII
488OR45N2X
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PYRIDO(2,1-A)(2)BENZAZEPINE-4-CARBOXYLIC ACID, 7-(((2S)-2-(ACETYLTHIO)-1-OXOBUTYL)AMINO)-1,2,3,4,6,7,8,12B-OCTAHYDRO-6-OXO-, (4S,7S,12BR)-
Systematic Name English
Code System Code Type Description
FDA UNII
488OR45N2X
Created by admin on Sat Dec 16 08:36:10 GMT 2023 , Edited by admin on Sat Dec 16 08:36:10 GMT 2023
PRIMARY
CAS
669764-02-7
Created by admin on Sat Dec 16 08:36:10 GMT 2023 , Edited by admin on Sat Dec 16 08:36:10 GMT 2023
PRIMARY
PUBCHEM
72941843
Created by admin on Sat Dec 16 08:36:10 GMT 2023 , Edited by admin on Sat Dec 16 08:36:10 GMT 2023
PRIMARY