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Antitumor agent-2

CAT: 0013-GTR19206802-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206802-01Size:1 mg
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Description
Antitumor agent-2 is a small molecule compound with demonstrated anti-inflammatory and anti-cancer properties. It is utilized in cancer research, showing efficacy in both in vitro cell-based assays and in vivo animal models for studying tumor progression and inflammatory pathways.
CAS Number
1351163-57-9
Product Name Alternative
Antitumor agent 2, Antitumor agent2, Antitumor agent-2
Purity
97.07% (May vary between batches)
Solubility
DMSO:60 mg/mL (107.39 mM)
Smiles
[C@@H] (C (N[C@H] (C (OCC1=CC=CC=C1) =O) C (C) C) =O) (CC (C) C) N2C (C) (C) N3[C@] (C2=O) (CC4=C (C3) NC=5C4=CC=CC5) [H]
Molecular Formula
C33H42N4O4
Molecular Weight
558.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antitumor agent-2
CAS Number1351163-57-9
PubChem CID139035089
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylpentanoyl]amino]-3-methylbutanoate
Molecular FormulaC33H42N4O4
Molecular Weight558.7
XLogP5.9
Topological Polar Surface Area94.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count41
Formal Charge0
Complexity961
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OCC1=CC=CC=C1)N2C(=O)[C@@H]3CC4=C(CN3C2(C)C)NC5=CC=CC=C45
InChI
InChI=1S/C33H42N4O4/c1-20(2)16-27(30(38)35-29(21(3)4)32(40)41-19-22-12-8-7-9-13-22)37-31(39)28-17-24-23-14-10-11-15-25(23)34-26(24)18-36(28)33(37,5)6/h7-15,20-21,27-29,34H,16-19H2,1-6H3,(H,35,38)/t27-,28-,29-/m0/s1
InChIKey
HAPJKINXPAVZDU-AWCRTANDSA-N
Chemical Structure
2D Structure
2D structure of Antitumor agent-2
CAS: 1351163-57-9
CID: 139035089
Formula: C33H42N4O4
MW: 558.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.7
XLogP35.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass558.32060583
Monoisotopic Mass558.32060583
Topological Polar Surface Area94.7 Ų
Heavy Atom Count41
Formal Charge0
Complexity961
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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