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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H25ClO8
Molecular Weight 452.882
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1,6-Anhydro-1-C-[4-chloro-3-[(S)-(4-ethoxyphenyl)hydroxymethyl]phenyl]-5-C-(hydroxymethyl)-β-L-idopyranose

SMILES

CCOC1=CC=C(C=C1)[C@H](O)C2=CC(=CC=C2Cl)[C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O

InChI

InChIKey=XLJINMDXOSTAIJ-BPIQYHPVSA-N
InChI=1S/C22H25ClO8/c1-2-29-14-6-3-12(4-7-14)17(25)15-9-13(5-8-16(15)23)22-20(28)18(26)19(27)21(10-24,31-22)11-30-22/h3-9,17-20,24-28H,2,10-11H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H25ClO8
Molecular Weight 452.882
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 19:58:51 UTC 2023
Edited
by admin
on Thu Jul 06 19:58:51 UTC 2023
Record UNII
5U4GBN5SYC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1,6-Anhydro-1-C-[4-chloro-3-[(S)-(4-ethoxyphenyl)hydroxymethyl]phenyl]-5-C-(hydroxymethyl)-β-L-idopyranose
Systematic Name English
ERTUGLIFLOZIN METABOLITE M1B
Common Name English
β-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-[(S)-(4-ethoxyphenyl)hydroxymethyl]phenyl]-5-C-(hydroxymethyl)-
Systematic Name English
Code System Code Type Description
FDA UNII
5U4GBN5SYC
Created by admin on Thu Jul 06 19:58:52 UTC 2023 , Edited by admin on Thu Jul 06 19:58:52 UTC 2023
PRIMARY
CAS
1298086-34-6
Created by admin on Thu Jul 06 19:58:52 UTC 2023 , Edited by admin on Thu Jul 06 19:58:52 UTC 2023
PRIMARY
PUBCHEM
67153944
Created by admin on Thu Jul 06 19:58:52 UTC 2023 , Edited by admin on Thu Jul 06 19:58:52 UTC 2023
PRIMARY
Related Record Type Details
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