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Details

Stereochemistry ABSOLUTE
Molecular Formula C24H40O5
Molecular Weight 412.596
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CHOLIC ACID-2,2,4,4-D4

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C([2H])([2H])[C@H](O)C([2H])([2H])C[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

InChI

InChIKey=BHQCQFFYRZLCQQ-YFEOEUIKSA-N
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i8D2,10D2

HIDE SMILES / InChI

Molecular Formula C24H40O5
Molecular Weight 412.596
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:34:32 GMT 2023
Edited
by admin
on Sat Dec 16 15:34:32 GMT 2023
Record UNII
88X15G5Z03
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CHOLIC ACID-2,2,4,4-D4
Common Name English
CHOLAN-24-OIC-2,2,4,4-D4 ACID, 3,7,12-TRIHYDROXY-, (3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-
Systematic Name English
CHOLIC ACID 2,2,4,4-D4
Common Name English
Code System Code Type Description
PUBCHEM
16217616
Created by admin on Sat Dec 16 15:34:32 GMT 2023 , Edited by admin on Sat Dec 16 15:34:32 GMT 2023
PRIMARY
CAS
116380-66-6
Created by admin on Sat Dec 16 15:34:32 GMT 2023 , Edited by admin on Sat Dec 16 15:34:32 GMT 2023
PRIMARY
FDA UNII
88X15G5Z03
Created by admin on Sat Dec 16 15:34:32 GMT 2023 , Edited by admin on Sat Dec 16 15:34:32 GMT 2023
PRIMARY
Related Record Type Details
NON-LABELED -> LABELED