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SM1044

CAT: 0013-GTR19234123-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234123-02Size:50 mg
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Description
SM1044 is a dihydroartemisinin dimer that induces apoptosis via caspase activation, inhibiting proliferation in multiple endometrial cancer cell lines (IC50 < 3.6 μM) and suppressing tumor growth in RL95-2 xenograft models, supporting its use in oncology research.
CAS Number
1331880-08-0
Field of Research
Cell Biology, Protein Biochemistry
Smiles
C[C@@H]1[C@]2 ([C@]34[C@] (O[C@@H]1OCCNCCO[C@@H]5[C@H] (C) [C@]6 ([C@]78[C@] (O5) (O[C@] (C) (OO7) CC[C@]8 ([C@H] (C) CC6) [H]) [H]) [H]) (O[C@] (C) (OO3) CC[C@]4 ([C@H] (C) CC2) [H]) [H]) [H]
Molecular Formula
C34H55NO10
Molecular Weight
637.80
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bis(2-(((3R,6R,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)oxy)ethyl)amine
CAS Number1331880-08-0
PubChem CID56655018
IUPAC Name2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine
Molecular FormulaC34H55NO10
Molecular Weight637.8
XLogP5.4
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count45
Formal Charge0
Complexity1020
SMILES
C[C@@H]1CCC2[C@H]([C@H](O[C@H]3[C@@]24C1CC[C@](O3)(OO4)C)OCCNCCO[C@@H]5[C@@H](C6CC[C@H](C7[C@]68[C@H](O5)O[C@@](CC7)(OO8)C)C)C)C
InChI
InChI=1S/C34H55NO10/c1-19-7-9-25-21(3)27(38-29-33(25)23(19)11-13-31(5,40-29)42-44-33)36-17-15-35-16-18-37-28-22(4)26-10-8-20(2)24-12-14-32(6)41-30(39-28)34(24,26)45-43-32/h19-30,35H,7-18H2,1-6H3/t19-,20-,21-,22-,23?,24?,25?,26?,27+,28+,29-,30-,31-,32-,33-,34-/m1/s1
InChIKey
CYJOFOZKQKUVJA-TXWHCHBCSA-N
Chemical Structure
2D Structure
2D structure of Bis(2-(((3R,6R,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)oxy)ethyl)amine
CAS: 1331880-08-0
CID: 56655018
Formula: C34H55NO10
MW: 637.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight637.8
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass637.38259695
Monoisotopic Mass637.38259695
Topological Polar Surface Area104 Ų
Heavy Atom Count45
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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