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Sertraline Carbamoyl Glucuronide , CAS No.119733-44-7
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Basic Description
Synonyms | Sertraline Carbamoyl Glucuronide|119733-44-7|Sertraline carbamoyl-O-glucuronide|42M7V4CERF|(2S,3S,4S,5R,6S)-6-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid|(2S,3S,4S,5R,6S)- |
Storage Temp | Store at -20°C |
Shipped In | Dry ice |
Names and Identifiers
IUPAC Name | (2S,3S,4S,5R,6S)-6-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
INCHI | InChI=1S/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/t12-,17-,18-,19-,20+,21-,23-/m0/s1 |
InChi Key | IFPBIAXQORQOIY-BQOQXNJCSA-N |
Canonical SMILES | CN(C1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O |
Isomeric SMILES | CN([C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O |
PubChem CID | 71752187 |
Molecular Weight | 526.36 |
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Chemical and Physical Properties
Solubility | Soluble in Methanol |
Melt Point(°C) | 173-176°C (lit.) |
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