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Apoptosis inducer 25

CAT: 0013-GTR19239099-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239099-02Size:50 mg
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Description
Apoptosisinducer 25 (Compound 4H) is a potent small molecule anticancer agent with an IC50 of 0.37 μM against BGC-823 gastric cancer cells. It induces apoptosis, triggers mitochondrial dysfunction, and causes G2/M cell cycle arrest in vitro, while also demonstrating favorable pharmacokinetic properties in rat models for translational research.
CAS Number
2763063-15-4
Field of Research
Cell Biology
Smiles
C (OCCCCOC (=O) C1=CC=C (O) C=C1) (=O) [C@]23[C@] ([C@@]4 ([C@@] (C) (CC2) [C@@]5 (C) C (=CC4=O) [C@]6 (C) [C@@] (CC5) (C (C) (C) C (=O) C (C#N) =C6) [H]) [H]) (CC (C) (C) CC3) [H]
Molecular Formula
C42H53NO7
Molecular Weight
683.87
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Apoptosis inducer 25
CAS Number2763063-15-4
PubChem CID172638536
IUPAC Name4-(4-hydroxybenzoyl)oxybutyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
Molecular FormulaC42H53NO7
Molecular Weight683.9
XLogP8.6
Topological Polar Surface Area131
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count50
Formal Charge0
Complexity1550
SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OCCCCOC(=O)C6=CC=C(C=C6)O
InChI
InChI=1S/C42H53NO7/c1-37(2)16-18-42(36(48)50-21-9-8-20-49-35(47)26-10-12-28(44)13-11-26)19-17-41(7)33(29(42)24-37)30(45)22-32-39(5)23-27(25-43)34(46)38(3,4)31(39)14-15-40(32,41)6/h10-13,22-23,29,31,33,44H,8-9,14-21,24H2,1-7H3/t29-,31-,33-,39-,40+,41+,42-/m0/s1
InChIKey
ZMIJDIQZMBFQQJ-IVSQANOZSA-N
Chemical Structure
2D Structure
2D structure of Apoptosis inducer 25
CAS: 2763063-15-4
CID: 172638536
Formula: C42H53NO7
MW: 683.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight683.9
XLogP38.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass683.38220303
Monoisotopic Mass683.38220303
Topological Polar Surface Area131 Ų
Heavy Atom Count50
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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