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Details

Stereochemistry ABSOLUTE
Molecular Formula C23H31NO11
Molecular Weight 497.4923
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(((1R,2R)-2-(((3AR,4R,7S,7AS)-8-HYDROXY-1,3-DIOXOOCTAHYDRO-2H-4,7-METHANOISOINDOL-2-YL)METHYL)CYCLOHEXANE-1-CARBONYL)OXY)TETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

SMILES

[H][C@@]12[C@H]3CC[C@H]([C@H]3O)[C@]1([H])C(=O)N(C[C@@H]4CCCC[C@H]4C(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C2=O

InChI

InChIKey=HIUMOMIKGCIIJE-WMTXKYQFSA-N
InChI=1S/C23H31NO11/c25-14-10-5-6-11(14)13-12(10)19(29)24(20(13)30)7-8-3-1-2-4-9(8)22(33)35-23-17(28)15(26)16(27)18(34-23)21(31)32/h8-18,23,25-28H,1-7H2,(H,31,32)/t8-,9+,10-,11+,12-,13+,14+,15-,16-,17+,18-,23-/m0/s1

HIDE SMILES / InChI

Molecular Formula C23H31NO11
Molecular Weight 497.4923
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 12 / 12
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:08:51 GMT 2023
Edited
by admin
on Sat Dec 16 15:08:51 GMT 2023
Record UNII
RT9G375JW3
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(((1R,2R)-2-(((3AR,4R,7S,7AS)-8-HYDROXY-1,3-DIOXOOCTAHYDRO-2H-4,7-METHANOISOINDOL-2-YL)METHYL)CYCLOHEXANE-1-CARBONYL)OXY)TETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
Systematic Name English
LURASIDONE METABOLITE M2
Common Name English
Code System Code Type Description
FDA UNII
RT9G375JW3
Created by admin on Sat Dec 16 15:08:51 GMT 2023 , Edited by admin on Sat Dec 16 15:08:51 GMT 2023
PRIMARY
CAS
1809325-47-0
Created by admin on Sat Dec 16 15:08:51 GMT 2023 , Edited by admin on Sat Dec 16 15:08:51 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE