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

Details

Stereochemistry ABSOLUTE
Molecular Formula C39H57N5O2
Molecular Weight 627.9022
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of U-74500A FREE BASE

SMILES

[H][C@@]12C[C@@H](C)[C@H](C(=O)CN3CCN(CC3)C4=NC(=CC=C4N(CC)CC)N(CC)CC)[C@@]1(C)CC=C5[C@@]2([H])CCC6=CC(=O)C=C[C@]56C

InChI

InChIKey=AURBBRTXTSQWSZ-NLJYJMBESA-N
InChI=1S/C39H57N5O2/c1-8-42(9-2)33-14-15-35(43(10-3)11-4)40-37(33)44-22-20-41(21-23-44)26-34(46)36-27(5)24-32-30-13-12-28-25-29(45)16-18-38(28,6)31(30)17-19-39(32,36)7/h14-18,25,27,30,32,36H,8-13,19-24,26H2,1-7H3/t27-,30-,32+,36-,38+,39+/m1/s1

HIDE SMILES / InChI

Molecular Formula C39H57N5O2
Molecular Weight 627.9022
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

PubMed

PubMed

TitleDatePubMed
Substance Class Chemical
Created
by admin
on Sat Dec 16 07:54:02 GMT 2023
Edited
by admin
on Sat Dec 16 07:54:02 GMT 2023
Record UNII
8X8W6M3W33
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
U-74500A FREE BASE
Common Name English
PREGNA-1,4,9(11)-TRIENE-3,20-DIONE, 21-(4-(3,6-BIS(DIETHYLAMINO)-2-PYRIDINYL)-1-PIPERAZINYL)-16-METHYL-, (16.ALPHA.)-
Systematic Name English
Code System Code Type Description
PUBCHEM
107965
Created by admin on Sat Dec 16 07:54:02 GMT 2023 , Edited by admin on Sat Dec 16 07:54:02 GMT 2023
PRIMARY
FDA UNII
8X8W6M3W33
Created by admin on Sat Dec 16 07:54:02 GMT 2023 , Edited by admin on Sat Dec 16 07:54:02 GMT 2023
PRIMARY
EPA CompTox
DTXSID30912243
Created by admin on Sat Dec 16 07:54:02 GMT 2023 , Edited by admin on Sat Dec 16 07:54:02 GMT 2023
PRIMARY
CAS
111640-85-8
Created by admin on Sat Dec 16 07:54:02 GMT 2023 , Edited by admin on Sat Dec 16 07:54:02 GMT 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
Related Record Type Details
ACTIVE MOIETY