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Details

Stereochemistry MIXED
Molecular Formula C39H62N10O15S
Molecular Weight 943.033
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NODAGA-THERANOST

SMILES

CC(C)(CNC(=O)CCC(N1CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(O)=O)COC(=O)NCCS(=O)(=O)NC(CNC(=O)C2=CC=C(OCCNC3=NCCCN3)C=C2)C(O)=O

InChI

InChIKey=JFHDTNLQMPZLDY-UHFFFAOYSA-N
InChI=1S/C39H62N10O15S/c1-39(2,25-45-31(50)9-8-30(36(58)59)49-18-16-47(23-32(51)52)14-15-48(17-19-49)24-33(53)54)26-64-38(60)43-13-21-65(61,62)46-29(35(56)57)22-44-34(55)27-4-6-28(7-5-27)63-20-12-42-37-40-10-3-11-41-37/h4-7,29-30,46H,3,8-26H2,1-2H3,(H,43,60)(H,44,55)(H,45,50)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H2,40,41,42)

HIDE SMILES / InChI

Molecular Formula C39H62N10O15S
Molecular Weight 943.033
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
N5SAC5LGU6
Record Status Validated (UNII)
Record Version