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RU 45196

CAT: 0013-GTR19192808-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19192808-01Size:25 mg
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Description
RU 45196 is a synthetic 19-norsteroid characterized by an 11-beta substitution and an estra-4,10-diene backbone. It serves as a research chemical for investigating steroid receptor interactions and metabolic pathways in both in vitro and in vivo experimental models.
CAS Number
121548-81-0
Smiles
[H][C@@]12CC[C@@] (O) (C#CC) [C@@]1 (C) C[C@@H] (C1=C3CCC (=O) C=C3CC[C@@]21[H]) c1ccc (CNc2ccc (c3nonc23) N (=O) =O) cc1 |c:14,20|
Molecular Formula
C34H34N4O5
Molecular Weight
578.669
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

RU 45196

structure given in first source; analog of mifepristone

CAS Number121548-81-0
PubChem CID196767
IUPAC Name(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC34H34N4O5
Molecular Weight578.7
XLogP4.2
Topological Polar Surface Area134
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count43
Formal Charge0
Complexity1280
SMILES
CC#C[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)CNC6=CC=C(C7=NON=C67)[N+](=O)[O-])C)O
InChI
InChI=1S/C34H34N4O5/c1-3-15-34(40)16-14-27-25-10-8-22-17-23(39)9-11-24(22)30(25)26(18-33(27,34)2)21-6-4-20(5-7-21)19-35-28-12-13-29(38(41)42)32-31(28)36-43-37-32/h4-7,12-13,17,25-27,35,40H,8-11,14,16,18-19H2,1-2H3/t25-,26+,27-,33-,34+/m0/s1
InChIKey
QPQQKBDBSOYBMH-SYSRPTNISA-N
Chemical Structure
2D Structure
2D structure of RU 45196
CAS: 121548-81-0
CID: 196767
Formula: C34H34N4O5
MW: 578.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.7
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass578.25292020
Monoisotopic Mass578.25292020
Topological Polar Surface Area134 Ų
Heavy Atom Count43
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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