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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H32O5
Molecular Weight 436.54
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 7.ALPHA.,17.ALPHA.-7-HYDROXY-3-OXO-PREGNA-4,9(11)-DIENE-21-CARBOXYLIC ACID 7-((2E)-1,4-DIOXO-2-PENTEN-1-YL)-1.GAMMA.-LACTONE

SMILES

[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC=C4[C@@]2([H])[C@@H](CC5=CC(=O)CC[C@]45C)C(=O)\C=C\C(C)=O

InChI

InChIKey=QNICZTZDEXXWHU-QOVXQEARSA-N
InChI=1S/C27H32O5/c1-16(28)4-5-22(30)19-15-17-14-18(29)6-10-25(17,2)20-7-11-26(3)21(24(19)20)8-12-27(26)13-9-23(31)32-27/h4-5,7,14,19,21,24H,6,8-13,15H2,1-3H3/b5-4+/t19-,21-,24+,25-,26-,27+/m0/s1

HIDE SMILES / InChI

Molecular Formula C27H32O5
Molecular Weight 436.54
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:32:41 GMT 2023
Edited
by admin
on Sat Dec 16 18:32:41 GMT 2023
Record UNII
5PLG485A5R
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
7.ALPHA.,17.ALPHA.-7-HYDROXY-3-OXO-PREGNA-4,9(11)-DIENE-21-CARBOXYLIC ACID 7-((2E)-1,4-DIOXO-2-PENTEN-1-YL)-1.GAMMA.-LACTONE
Systematic Name English
PREGNA-4,9(11)-DIENE-21-CARBOXYLIC ACID, 7-((2E)-1,4-DIOXO-2-PENTEN-1-YL)-17-HYDROXY-3-OXO-, .GAMMA.-LACTONE, (7.ALPHA.,17.ALPHA.)-
Systematic Name English
Code System Code Type Description
CAS
610785-41-6
Created by admin on Sat Dec 16 18:32:41 GMT 2023 , Edited by admin on Sat Dec 16 18:32:41 GMT 2023
PRIMARY
FDA UNII
5PLG485A5R
Created by admin on Sat Dec 16 18:32:41 GMT 2023 , Edited by admin on Sat Dec 16 18:32:41 GMT 2023
PRIMARY
PUBCHEM
11568294
Created by admin on Sat Dec 16 18:32:41 GMT 2023 , Edited by admin on Sat Dec 16 18:32:41 GMT 2023
PRIMARY