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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H31FN4O8
Molecular Weight 558.5554
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TP-498

SMILES

[H][C@@]12CC3=C(F)C=C(NC(=O)CN4CCCC4)C(O)=C3C(=O)C1=C(O)[C@]5(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@]5([H])C2

InChI

InChIKey=HLFSMUUOKPBTSM-BNWPUYEGSA-N
InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34,36-37,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20+,27-/m0/s1

HIDE SMILES / InChI

Molecular Formula C27H31FN4O8
Molecular Weight 558.5554
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 Thu Jul 06 20:25:02 UTC 2023
Edited
by admin
on Thu Jul 06 20:25:02 UTC 2023
Record UNII
4G8W1I61JX
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
TP-498
Code English
ERAVACYCLINE, (R-N,N-DIMETHYL AMINE)-
Common Name English
1-PYRROLIDINEACETAMIDE, N-((5AR,6AS,7R,10AS)-9-(AMINOCARBONYL)-7-(DIMETHYLAMINO)-4-FLUORO-5,5A,6,6A,7,10,10A,12-OCTAHYDRO-1,8,10A,11-TETRAHYDROXY-10,12-DIOXO-2-NAPHTHACENYL)-
Systematic Name English
N-((5AR,6AS,7R,10AS)-9-(AMINOCARBONYL)-7-(DIMETHYLAMINO)-4-FLUORO-5,5A,6,6A,7,10,10A,12-OCTAHYDRO-1,8,10A,11-TETRAHYDROXY-10,12-DIOXO-2-NAPHTHACENYL)-1-PYRROLIDINEACETAMIDE
Systematic Name English
ERAVACYCLINE METABOLITE (TP-498)
Common Name English
(4R,4AS,5AR,12AS)-4-(DIMETHYLAMINO)-7-FLUORO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-9-((2-PYRROLIDIN-1-YLACETYL)AMINO)-4A,5,5A,6-TETRAHYDRO-4H-TETRACENE-2-CARBOXAMIDE
Systematic Name English
Code System Code Type Description
CAS
1431558-65-4
Created by admin on Thu Jul 06 20:25:02 UTC 2023 , Edited by admin on Thu Jul 06 20:25:02 UTC 2023
PRIMARY
FDA UNII
4G8W1I61JX
Created by admin on Thu Jul 06 20:25:02 UTC 2023 , Edited by admin on Thu Jul 06 20:25:02 UTC 2023
PRIMARY
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