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Details

Stereochemistry ABSOLUTE
Molecular Formula 2C24H39O4.Mg
Molecular Weight 807.4331
Optical Activity UNSPECIFIED
Defined Stereocenters 20 / 20
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CHENODIOL MAGNESIUM

SMILES

[Mg++].C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC([O-])=O)[C@H]5CC[C@H]6[C@@H]7[C@H](O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7CC[C@]56C

InChI

InChIKey=ALTUSCNIFSYQOT-QKDOFGDLSA-L
InChI=1S/2C24H40O4.Mg/c2*1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h2*14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;;+2/p-2/t2*14-,15+,16-,17-,18+,19+,20-,22+,23+,24-;/m11./s1

HIDE SMILES / InChI

Molecular Formula C24H39O4
Molecular Weight 391.5641
Charge -1
Count
MOL RATIO 2 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula Mg
Molecular Weight 24.305
Charge 2
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Targets

Primary TargetPharmacologyConditionPotency
3.34 µM [Ki]
Substance Class Chemical
Record UNII
JF1IDA502B
Record Status Validated (UNII)
Record Version