U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C30H35FN2O4
Molecular Weight 506.6083
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 6,16.BETA.-DIMETHYL-20-OXO-11.BETA.,17.ALPHA.,21-TRIOL-2'-(P-FLUOROPHENYL)PREGNA-4,6-DIENO(3,2-C)PYRAZOLE

SMILES

C[C@H]1C[C@H]2[C@@H]3C=C(C)C4=CC5=C(C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)C=NN5C6=CC=C(F)C=C6

InChI

InChIKey=HMIRYTLYTWFOPG-CPWYQTSJSA-N
InChI=1S/C30H35FN2O4/c1-16-9-21-23-10-17(2)30(37,26(36)15-34)29(23,4)13-25(35)27(21)28(3)12-18-14-32-33(24(18)11-22(16)28)20-7-5-19(31)6-8-20/h5-9,11,14,17,21,23,25,27,34-35,37H,10,12-13,15H2,1-4H3/t17-,21-,23-,25-,27+,28-,29-,30-/m0/s1

HIDE SMILES / InChI

Molecular Formula C30H35FN2O4
Molecular Weight 506.6083
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 17:57:06 GMT 2025
Edited
by admin
on Mon Mar 31 17:57:06 GMT 2025
Record UNII
90Q52N2EEN
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2'H-PREGNA-2,4,6-TRIENO(3,2-C)PYRAZOL-20-ONE, 2'-(4-FLUOROPHENYL)-11,17,21-TRIHYDROXY-6,16-DIMETHYL-, (11.BETA.,16.BETA.)-
Preferred Name English
6,16.BETA.-DIMETHYL-20-OXO-11.BETA.,17.ALPHA.,21-TRIOL-2'-(P-FLUOROPHENYL)PREGNA-4,6-DIENO(3,2-C)PYRAZOLE
Common Name English
Code System Code Type Description
CAS
31738-10-0
Created by admin on Mon Mar 31 17:57:06 GMT 2025 , Edited by admin on Mon Mar 31 17:57:06 GMT 2025
PRIMARY
EPA CompTox
DTXSID80275375
Created by admin on Mon Mar 31 17:57:06 GMT 2025 , Edited by admin on Mon Mar 31 17:57:06 GMT 2025
PRIMARY
PUBCHEM
118796427
Created by admin on Mon Mar 31 17:57:06 GMT 2025 , Edited by admin on Mon Mar 31 17:57:06 GMT 2025
PRIMARY
FDA UNII
90Q52N2EEN
Created by admin on Mon Mar 31 17:57:06 GMT 2025 , Edited by admin on Mon Mar 31 17:57:06 GMT 2025
PRIMARY