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Details

Stereochemistry ABSOLUTE
Molecular Formula C35H48O13
Molecular Weight 676.7478
Optical Activity UNSPECIFIED
Defined Stereocenters 13 / 13
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TRI-O-ACETYL-CONVALLATOXIN

SMILES

C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI

InChIKey=JLYOTYOPXQVNIQ-TVSDMMFTSA-N
InChI=1S/C35H48O13/c1-18-28(45-19(2)37)29(46-20(3)38)30(47-21(4)39)31(44-18)48-23-6-11-33(17-36)25-7-10-32(5)24(22-14-27(40)43-16-22)9-13-35(32,42)26(25)8-12-34(33,41)15-23/h14,17-18,23-26,28-31,41-42H,6-13,15-16H2,1-5H3/t18-,23-,24+,25-,26+,28-,29+,30+,31-,32+,33-,34-,35-/m0/s1

HIDE SMILES / InChI

Molecular Formula C35H48O13
Molecular Weight 676.7478
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 13 / 13
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 21:13:08 GMT 2025
Edited
by admin
on Mon Mar 31 21:13:08 GMT 2025
Record UNII
F127YQ561P
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
TRI-O-ACETYL-CONVALLATOXIN
MI  
Common Name English
TRI-O-ACETYL-CONVALLATOXIN [MI]
Preferred Name English
Code System Code Type Description
PUBCHEM
131635038
Created by admin on Mon Mar 31 21:13:08 GMT 2025 , Edited by admin on Mon Mar 31 21:13:08 GMT 2025
PRIMARY
FDA UNII
F127YQ561P
Created by admin on Mon Mar 31 21:13:08 GMT 2025 , Edited by admin on Mon Mar 31 21:13:08 GMT 2025
PRIMARY