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PROTAC AR Degrader-4 1mg

CAT: 0628-A19678-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A19678-1Size:1 mg
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CAS Number
1351169-31-7

Chemical Information

PROTAC AR Degrader-4
CAS Number1351169-31-7
PubChem CID54764407
IUPAC Name[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 2-[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]acetate
Molecular FormulaC43H67N3O9
Molecular Weight770.0
XLogP4.8
Topological Polar Surface Area176
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count21
Heavy Atom Count55
Formal Charge0
Complexity1280
SMILES
CC(C)C[C@@H](C(=O)NCCOCCOCCOCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)NC(=O)[C@H]([C@@H](CC5=CC=CC=C5)N)O
InChI
InChI=1S/C43H67N3O9/c1-28(2)24-36(46-41(51)39(49)35(44)25-29-8-6-5-7-9-29)40(50)45-18-19-52-20-21-53-22-23-54-27-38(48)55-37-13-12-33-32-11-10-30-26-31(47)14-16-42(30,3)34(32)15-17-43(33,37)4/h5-9,28,30,32-37,39,49H,10-27,44H2,1-4H3,(H,45,50)(H,46,51)/t30-,32-,33-,34-,35+,36-,37-,39-,42-,43-/m0/s1
InChIKey
YNDJPWSVYYRNTJ-MEXKHVBFSA-N
Chemical Structure
2D Structure
2D structure of PROTAC AR Degrader-4
CAS: 1351169-31-7
CID: 54764407
Formula: C43H67N3O9
MW: 770.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight770.0
XLogP34.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count21
Exact Mass769.48773072
Monoisotopic Mass769.48773072
Topological Polar Surface Area176 Ų
Heavy Atom Count55
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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