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CAY10747

CAT: 0013-GTR19192079-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19192079-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CAY10747 is a celastrol-derived inhibitor that disrupts the Hsp90-Cdc37 chaperone complex, leading to reduced client protein levels like p-Akt and Cdk4. It demonstrates anti-proliferative and pro-apoptotic activity in various cancer cell lines, including A549 and MCF-7 cells, supporting its use in oncology research for studying Hsp90-dependent signaling pathways.
CAS Number
2413849-81-5
Field of Research
Cell Biology, Metabolism Research, Signal Transduction
Smiles
C[C@@]12[C@] (C) ([C@]3 ([C@@] (C) (CC1) CC[C@] (C (OCCCOC (/C=C (\C#N) /C4=CC=C (F) C=C4) =O) =O) (C) C3) [H]) CC[C@]5 (C) C2=CC=C6C5=CC (=O) C (O) =C6C
Molecular Formula
C42H48FNO6
Molecular Weight
681.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-[(Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoyl]oxypropyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CAS Number2413849-81-5
PubChem CID155513159
IUPAC Name3-[(Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoyl]oxypropyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
Molecular FormulaC42H48FNO6
Molecular Weight681.8
XLogP8.2
Topological Polar Surface Area114
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count50
Formal Charge0
Complexity1680
SMILES
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OCCCOC(=O)/C=C(\C#N)/C6=CC=C(C=C6)F)C)C)C)C)O
InChI
InChI=1S/C42H48FNO6/c1-26-30-12-13-33-40(4,31(30)23-32(45)36(26)47)17-19-42(6)34-24-39(3,15-14-38(34,2)16-18-41(33,42)5)37(48)50-21-7-20-49-35(46)22-28(25-44)27-8-10-29(43)11-9-27/h8-13,22-23,34,47H,7,14-21,24H2,1-6H3/b28-22+/t34-,38-,39-,40+,41-,42+/m1/s1
InChIKey
PNQKCDFOTMDGCU-PYZHFFOYSA-N
Chemical Structure
2D Structure
2D structure of 3-[(Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoyl]oxypropyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CAS: 2413849-81-5
CID: 155513159
Formula: C42H48FNO6
MW: 681.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight681.8
XLogP38.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass681.34656641
Monoisotopic Mass681.34656641
Topological Polar Surface Area114 Ų
Heavy Atom Count50
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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