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Details

Stereochemistry ABSOLUTE
Molecular Formula C38H42N4O12
Molecular Weight 746.7597
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NALDEMEDINE 6-O-.BETA.-D-GLUCURONIDE

SMILES

[H][C@@]12OC3=C(O)C=CC4=C3[C@@]15CCN(CC6CC6)[C@H](C4)[C@]5(O)CC(C(=O)NC(C)(C)C7=NC(=NO7)C8=CC=CC=C8)=C2O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)C(O)=O

InChI

InChIKey=KJNUIBPUPIRVSA-CHSZDOTMSA-N
InChI=1S/C38H42N4O12/c1-36(2,35-39-31(41-54-35)18-6-4-3-5-7-18)40-32(47)20-15-38(50)22-14-19-10-11-21(43)28-23(19)37(38,12-13-42(22)16-17-8-9-17)30(51-28)27(20)52-34-26(46)24(44)25(45)29(53-34)33(48)49/h3-7,10-11,17,22,24-26,29-30,34,43-46,50H,8-9,12-16H2,1-2H3,(H,40,47)(H,48,49)/t22-,24+,25+,26-,29+,30+,34-,37+,38-/m1/s1

HIDE SMILES / InChI

Molecular Formula C38H42N4O12
Molecular Weight 746.7597
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
LK97CY7UA6
Record Status Validated (UNII)
Record Version