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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H30N2O7
Molecular Weight 470.5149
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NALDEMEDINE-CARBOXYLIC ACID

SMILES

CC(C)(NC(=O)C1=C(O)[C@@H]2OC3=C4C(C[C@@H]5N(CC6CC6)CC[C@@]24[C@@]5(O)C1)=CC=C3O)C(O)=O

InChI

InChIKey=ZYEKVIJVQGLNKU-UIBXUCIYSA-N
InChI=1S/C25H30N2O7/c1-23(2,22(31)32)26-21(30)14-10-25(33)16-9-13-5-6-15(28)19-17(13)24(25,20(34-19)18(14)29)7-8-27(16)11-12-3-4-12/h5-6,12,16,20,28-29,33H,3-4,7-11H2,1-2H3,(H,26,30)(H,31,32)/t16-,20-,24-,25+/m0/s1

HIDE SMILES / InChI

Molecular Formula C25H30N2O7
Molecular Weight 470.5149
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
MQS88P23Q4
Record Status Validated (UNII)
Record Version