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Details

Stereochemistry ABSOLUTE
Molecular Formula C21H25N3O8
Molecular Weight 447.4385
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PHA-543613-GLUCURONIDE

SMILES

O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)[N@+]23CCC(CC2)[C@H](C3)NC(=O)C4=CC5=C(OC=C5)C=N4)C([O-])=O

InChI

InChIKey=JZWIJPSRQJXMEU-WEEKQVNRSA-N
InChI=1S/C21H25N3O8/c25-15-16(26)18(21(29)30)32-20(17(15)27)24-4-1-10(2-5-24)13(9-24)23-19(28)12-7-11-3-6-31-14(11)8-22-12/h3,6-8,10,13,15-18,20,25-27H,1-2,4-5,9H2,(H-,23,28,29,30)/t10?,13-,15-,16-,17+,18-,20+,24?/m0/s1

HIDE SMILES / InChI

Molecular Formula C21H25N3O8
Molecular Weight 447.4385
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
Z1EM315XGM
Record Status Validated (UNII)
Record Version