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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H33ClO12
Molecular Weight 584.997
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DAPAGLIFLOZIN 3-O-GLUCURONIDE

SMILES

CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@H]3O)C=C1

InChI

InChIKey=ZYZULHSUKTZGTR-PTNNFGGUSA-N
InChI=1S/C27H33ClO12/c1-2-37-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)28)23-22(34)24(18(30)17(11-29)38-23)39-27-21(33)19(31)20(32)25(40-27)26(35)36/h3-8,10,17-25,27,29-34H,2,9,11H2,1H3,(H,35,36)/t17-,18-,19+,20+,21-,22+,23+,24+,25+,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula C27H33ClO12
Molecular Weight 584.997
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
X42P3B148J
Record Status Validated (UNII)
Record Version