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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H36ClN7O10S2
Molecular Weight 766.241
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of CEFIDEROCOL CATECHOL 3-METHOXY

SMILES

[H][C@]12SCC(C[N+]4(CCNC(=O)C3=C(Cl)C(OC)=C(O)C=C3)CCCC4)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C5=CSC(N)=N5)C([O-])=O

InChI

InChIKey=UCHYYVODFWKSCG-GNCUCHJPSA-N
InChI=1S/C31H36ClN7O10S2/c1-31(2,29(46)47)49-37-20(17-14-51-30(33)35-17)25(42)36-21-26(43)38-22(28(44)45)15(13-50-27(21)38)12-39(9-4-5-10-39)11-8-34-24(41)16-6-7-18(40)23(48-3)19(16)32/h6-7,14,21,27H,4-5,8-13H2,1-3H3,(H6-,33,34,35,36,40,41,42,44,45,46,47)/b37-20-/t21-,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula C31H36ClN7O10S2
Molecular Weight 766.241
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 21:05:53 UTC 2023
Edited
by admin
on Thu Jul 06 21:05:53 UTC 2023
Record UNII
U0PVN6Y2NU
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CEFIDEROCOL CATECHOL 3-METHOXY
Common Name English
CEFIDEROCOL METABOLITE M12
Common Name English
PYRROLIDINIUM, 1-(((6R,7R)-7-((2-(2-AMINO-4-THIAZOLYL)-2-((1-CARBOXY-1-METHYLETHOXY)IMINO)ACETYL)AMINO)-2-CARBOXY-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYL)-1-(2-((2-CHLORO-4-HYDROXY-3-METHOXYBENZOYL)AMINO)ETHYL)-, INNER SALT
Systematic Name English
Code System Code Type Description
CAS
2243393-93-1
Created by admin on Thu Jul 06 21:05:53 UTC 2023 , Edited by admin on Thu Jul 06 21:05:53 UTC 2023
PRIMARY
FDA UNII
U0PVN6Y2NU
Created by admin on Thu Jul 06 21:05:53 UTC 2023 , Edited by admin on Thu Jul 06 21:05:53 UTC 2023
PRIMARY
PUBCHEM
145950361
Created by admin on Thu Jul 06 21:05:53 UTC 2023 , Edited by admin on Thu Jul 06 21:05:53 UTC 2023
PRIMARY
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