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Anticancer agent 65

CAT: 0931-T64179-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T64179-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2407861-48-5
Target
Others, MMP, MDM-2/p53, Bcl-2 Family, Apoptosis, Reactive Oxygen Species
Related Pathways
Proteases/Proteasome, Immunology/Inflammation, Apoptosis, Metabolism, NF-κB, Others
Bioactivity
Anticancer agent 65 showed good results in tumour cell lines, especially A549 cells (IC50: 1.07 μM) . anticancer agent 65 blocked the cell cycle of A549 cells in S phase, induced apoptosis, increased the expression of p53 and p21, and contributed to ROS generation and MMP collapse.
Smiles
C[C@]12[C@@]3(C)[C@@]([C@@]([C@](CCCC(C)(C)O)(C)O)(CC3)[H])([C@H](O)C[C@@]1([C@]4(C)[C@@](CC2)(C(C)(C)[C@@H](OC(=O)C5CCNCC5)CC4)[H])[H])[H]
Molecular Formula
C36H63NO5
Molecular Weight
589.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 65
CAS Number2407861-48-5
PubChem CID155538071
IUPAC Name[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] piperidine-4-carboxylate
Molecular FormulaC36H63NO5
Molecular Weight589.9
XLogP6.5
Topological Polar Surface Area99
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity1010
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@](C)(CCCC(C)(C)O)O)C)O)C)(C)C)OC(=O)C5CCNCC5
InChI
InChI=1S/C36H63NO5/c1-31(2,40)15-9-16-36(8,41)24-10-18-35(7)29(24)25(38)22-27-33(5)17-12-28(42-30(39)23-13-20-37-21-14-23)32(3,4)26(33)11-19-34(27,35)6/h23-29,37-38,40-41H,9-22H2,1-8H3/t24-,25+,26-,27+,28-,29-,33-,34+,35+,36+/m0/s1
InChIKey
AFACQRIUMCYKAU-QZBQRUMZSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 65
CAS: 2407861-48-5
CID: 155538071
Formula: C36H63NO5
MW: 589.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.9
XLogP36.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass589.47062411
Monoisotopic Mass589.47062411
Topological Polar Surface Area99 Ų
Heavy Atom Count42
Formal Charge0
Complexity1010
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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