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Apoptosis inducer 3

CAT: 0013-GTR19221188-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221188-02Size:50 mg
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Description
Apoptosis Inducer 3 (Compound 3) is a selective small molecule that triggers programmed cell death, demonstrating cytotoxic activity against cancer cells in vitro. Its mechanism, inducing both early and late apoptosis phases, makes it a useful tool for oncology research and investigating cell death pathways.
CAS Number
2420443-14-5
Field of Research
Cell Biology
Smiles
[Cl-].[H][C@@]12CC[C@] (O) (C (=O) COC (=O) c3ccccc3-c3c4ccc (cc4[o+]c4cc (ccc34) N (CC) CC) N (CC) CC) [C@@]1 (C) CC (=O) [C@@]1 ([H]) [C@@]2 ([H]) CCC2=CC (=O) C=C[C@]12C
Molecular Formula
C49H55ClN2O7
Molecular Weight
819.42
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Apoptosis inducer 3
CAS Number2420443-14-5
PubChem CID163408844
IUPAC Name[6-(diethylamino)-9-[2-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylphenyl]xanthen-3-ylidene]-diethylazanium chloride
Molecular FormulaC49H55ClN2O7
Molecular Weight819.4
Topological Polar Surface Area113
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count59
Formal Charge0
Complexity1860
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)OCC(=O)[C@]5(CC[C@@H]6[C@@]5(CC(=O)[C@H]7[C@H]6CCC8=CC(=O)C=C[C@]78C)C)O.[Cl-]
InChI
InChI=1S/C49H55N2O7.ClH/c1-7-50(8-2)31-16-19-37-41(26-31)58-42-27-32(51(9-3)10-4)17-20-38(42)44(37)34-13-11-12-14-35(34)46(55)57-29-43(54)49(56)24-22-39-36-18-15-30-25-33(52)21-23-47(30,5)45(36)40(53)28-48(39,49)6;/h11-14,16-17,19-21,23,25-27,36,39,45,56H,7-10,15,18,22,24,28-29H2,1-6H3;1H/q+1;/p-1/t36-,39-,45+,47-,48-,49-;/m0./s1
InChIKey
FRWOZAIZMLEDQO-AQLFOJRDSA-M
Chemical Structure
2D Structure
2D structure of Apoptosis inducer 3
CAS: 2420443-14-5
CID: 163408844
Formula: C49H55ClN2O7
MW: 819.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight819.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass818.3697798
Monoisotopic Mass818.3697798
Topological Polar Surface Area113 Ų
Heavy Atom Count59
Formal Charge0
Complexity1860
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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