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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 4-METHOXY

SMILES

[H][C@]12SCC(C[N+]4(CCNC(=O)C3=C(Cl)C(O)=C(OC)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=VKKCGXYNMVHXAW-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(48-3)23(40)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 20:57:08 UTC 2023
Edited
by admin
on Thu Jul 06 20:57:08 UTC 2023
Record UNII
AT8L749NRU
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CEFIDEROCOL CATECHOL 4-METHOXY
Common Name English
CEFIDEROCOL METABOLITE M11
Common Name English
(6R,7R)-7-(((2Z)-2-(2-AMINOTHIAZOL-4-YL)-2-(2-HYDROXY-1,1-DIMETHYL-2-OXO-ETHOXY)IMINO-ACETYL)AMINO)-3-((1-(2-((2-CHLORO-3-HYDROXY-4-METHOXY-BENZOYL)AMINO)ETHYL)PYRROLIDIN-1-IUM-1-YL)METHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE
Systematic Name English
Code System Code Type Description
PUBCHEM
145996622
Created by admin on Thu Jul 06 20:57:09 UTC 2023 , Edited by admin on Thu Jul 06 20:57:09 UTC 2023
PRIMARY
FDA UNII
AT8L749NRU
Created by admin on Thu Jul 06 20:57:09 UTC 2023 , Edited by admin on Thu Jul 06 20:57:09 UTC 2023
PRIMARY
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