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ART631

CAT: 0013-GTR19242891-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242891-02Size:50 mg
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Description
ART631 is a dimeric artemisinin derivative linked by a two-carbon bridge, exhibiting potent anti-leukemic properties and a favorable pharmacological profile. It demonstrates significant activity in both in vitro cytotoxicity assays and in vivo leukemia models, making it a valuable research tool for oncology and drug discovery.
CAS Number
1426680-31-0
Smiles
C[C@@H]1[C@]2 ([C@]34[C@] (O[C@@H]1\C (\C[C@H]5O[C@]6 ([C@]78[C@] ([C@H]5C) (CC[C@@H] (C) [C@@]7 (CC[C@] (C) (O6) OO8) [H]) [H]) [H]) =N/OCC=C) (O[C@] (C) (OO3) CC[C@]4 ([C@H] (C) CC2) [H]) [H]) [H]
Molecular Formula
C35H53NO9
Molecular Weight
631.8
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-Trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)-1-((3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)ethan-1-one O-allyl oxime
CAS Number1426680-31-0
PubChem CID71600146
IUPAC Name(Z)-N-prop-2-enoxy-1,2-bis[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine
Molecular FormulaC35H53NO9
Molecular Weight631.8
XLogP6.9
Topological Polar Surface Area95.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count45
Formal Charge0
Complexity1200
SMILES
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C/C(=N/OCC=C)/[C@@H]5[C@@H]([C@@H]6CC[C@H]([C@H]7[C@]68[C@H](O5)O[C@@](CC7)(OO8)C)C)C)C
InChI
InChI=1S/C35H53NO9/c1-8-17-37-36-27(29-22(5)26-12-10-20(3)24-14-16-33(7)41-31(39-29)35(24,26)45-43-33)18-28-21(4)25-11-9-19(2)23-13-15-32(6)40-30(38-28)34(23,25)44-42-32/h8,19-26,28-31H,1,9-18H2,2-7H3/b36-27-/t19-,20-,21-,22-,23+,24+,25+,26+,28-,29+,30-,31-,32-,33-,34-,35-/m1/s1
InChIKey
WGDOECSYODBCCA-QLYUZHBISA-N
Chemical Structure
2D Structure
2D structure of 2-((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-Trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)-1-((3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)ethan-1-one O-allyl oxime
CAS: 1426680-31-0
CID: 71600146
Formula: C35H53NO9
MW: 631.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight631.8
XLogP36.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass631.37203227
Monoisotopic Mass631.37203227
Topological Polar Surface Area95.4 Ų
Heavy Atom Count45
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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