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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H28O9
Molecular Weight 436.4523
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HOLACANTHONE

SMILES

C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]5(C)[C@H](O)C(=O)C=C(C)[C@@H]5C[C@H]3OC(=O)[C@H](OC(C)=O)[C@@H]14

InChI

InChIKey=OFHVBIQKCNMHKC-FJSLBGAUSA-N
InChI=1S/C22H28O9/c1-8-5-12(24)17(26)20(4)11(8)6-13-21-7-29-22(28,19(20)21)16(25)9(2)14(21)15(18(27)31-13)30-10(3)23/h5,9,11,13-17,19,25-26,28H,6-7H2,1-4H3/t9-,11+,13-,14-,15-,16-,17-,19-,20-,21+,22+/m1/s1

HIDE SMILES / InChI

Molecular Formula C22H28O9
Molecular Weight 436.4523
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 Mon Mar 31 21:16:03 GMT 2025
Edited
by admin
on Mon Mar 31 21:16:03 GMT 2025
Record UNII
1W45S57JD6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
HOLACANTHONE
Common Name English
NSC-126765
Preferred Name English
(1.BETA.,11.BETA.,12.ALPHA.,15.BETA.)-15-(ACETYLOXY)-11,20-EPOXY-1,11,12-TRIHYDROXYPICRAS-3-ENE-2,16-DIONE
Systematic Name English
PICRAS-3-ENE-2,16-DIONE, 15-(ACETYLOXY)-11,20-EPOXY-1,11,12-TRIHYDROXY-, (1.BETA.,11.BETA.,12.ALPHA.,15.BETA.)-
Systematic Name English
Code System Code Type Description
PUBCHEM
158475
Created by admin on Mon Mar 31 21:16:03 GMT 2025 , Edited by admin on Mon Mar 31 21:16:03 GMT 2025
PRIMARY
FDA UNII
1W45S57JD6
Created by admin on Mon Mar 31 21:16:03 GMT 2025 , Edited by admin on Mon Mar 31 21:16:03 GMT 2025
PRIMARY
NSC
126765
Created by admin on Mon Mar 31 21:16:03 GMT 2025 , Edited by admin on Mon Mar 31 21:16:03 GMT 2025
PRIMARY
EPA CompTox
DTXSID201318012
Created by admin on Mon Mar 31 21:16:03 GMT 2025 , Edited by admin on Mon Mar 31 21:16:03 GMT 2025
PRIMARY
CAS
84062-60-2
Created by admin on Mon Mar 31 21:16:03 GMT 2025 , Edited by admin on Mon Mar 31 21:16:03 GMT 2025
PRIMARY