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Anticancer agent 40

CAT: 0931-T62523-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T62523-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2760658-33-9
Target
Microtubule Associated, Others
Related Pathways
Others, Cytoskeletal Signaling
Bioactivity
Anticancer agent 40 (compound 3e) is a potent anticancer agent with effects on SKBR-3 cells (IC50: 0.94 nM), SKOV-3 cells (IC50: 0.98 nM), PC-3 cells (IC50: 0.96 nM), U-87 cells (IC50: 0.95 nM), and HDF cells (IC50: 2.13 nM) .
Smiles
O(C)C1=C2C3=C([C@@H](NC(C)=O)CCC2=CC(OC)=C1OC)C=C(OC/C=C/C)C(=O)C=C3
Molecular Formula
C25H29NO6
Molecular Weight
439.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 40
CAS Number2760658-33-9
PubChem CID163408829
IUPAC NameN-[(7S)-9-[(E)-but-2-enoxy]-1,2,3-trimethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Molecular FormulaC25H29NO6
Molecular Weight439.5
XLogP1.9
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity826
SMILES
C/C=C/COC1=CC2=C(C=CC1=O)C3=C(C(=C(C=C3CC[C@@H]2NC(=O)C)OC)OC)OC
InChI
InChI=1S/C25H29NO6/c1-6-7-12-32-21-14-18-17(9-11-20(21)28)23-16(8-10-19(18)26-15(2)27)13-22(29-3)24(30-4)25(23)31-5/h6-7,9,11,13-14,19H,8,10,12H2,1-5H3,(H,26,27)/b7-6+/t19-/m0/s1
InChIKey
YWLUZVMUSFVGFL-GHOSXJJBSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 40
CAS: 2760658-33-9
CID: 163408829
Formula: C25H29NO6
MW: 439.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.5
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass439.19948764
Monoisotopic Mass439.19948764
Topological Polar Surface Area83.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity826
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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