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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H42O11
Molecular Weight 566.6372
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DIGOXIGENIN-3-GLUCURONIDE

SMILES

[H][C@@]6(O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5)C1)O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O

InChI

InChIKey=PQYXHWKDUQKYBQ-BKOUHCPXSA-N
InChI=1S/C29H42O11/c1-27-7-5-15(39-26-23(34)21(32)22(33)24(40-26)25(35)36)10-14(27)3-4-17-18(27)11-19(30)28(2)16(6-8-29(17,28)37)13-9-20(31)38-12-13/h9,14-19,21-24,26,30,32-34,37H,3-8,10-12H2,1-2H3,(H,35,36)/t14-,15+,16-,17-,18+,19-,21+,22+,23-,24+,26-,27+,28+,29+/m1/s1

HIDE SMILES / InChI

Molecular Formula C29H42O11
Molecular Weight 566.6372
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:46:52 GMT 2023
Edited
by admin
on Sat Dec 16 09:46:52 GMT 2023
Record UNII
BE4K93LS8A
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DIGOXIGENIN-3-GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,5.BETA.,12.BETA.,14.BETA.)-21,23-EPOXY-12,14-DIHYDROXY-23-OXO-24-NORCHOL-20(22)-EN-3-YL
Systematic Name English
Code System Code Type Description
FDA UNII
BE4K93LS8A
Created by admin on Sat Dec 16 09:46:52 GMT 2023 , Edited by admin on Sat Dec 16 09:46:52 GMT 2023
PRIMARY
CAS
68325-32-6
Created by admin on Sat Dec 16 09:46:52 GMT 2023 , Edited by admin on Sat Dec 16 09:46:52 GMT 2023
PRIMARY
PUBCHEM
156028081
Created by admin on Sat Dec 16 09:46:52 GMT 2023 , Edited by admin on Sat Dec 16 09:46:52 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE