Products for Research Use Only
RegisterLogin

Bruceantarin

CAT: 0013-GTR19218050Size: 5 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0013-GTR19218050Size:5 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
Description
Bruceantarin is a potent antineoplastic quassinoid used in leukemia and breast cancer research. It induces apoptosis and inhibits proliferation in cancer cell lines (in vitro) and has shown antitumor efficacy in xenograft models (in vivo), supporting its study as a therapeutic candidate.
CAS Number
41451-76-7
Smiles
C (OC) (=O) [C@]12[C@]3 ([C@]4 ([C@@] ([C@]5 (C) [C@@] (C[C@]4 (OC (=O) [C@@H]3OC (=O) C6=CC=CC=C6) [H]) (C (C) =C (O) C (=O) C5) [H]) ([C@@H] (O) [C@@H]1O) [H]) CO2) [H]
Molecular Formula
C28H30O11
Molecular Weight
542.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bruceantarin

Bruceantarin has been reported in Brucea javanica with data available.

CAS Number41451-76-7
PubChem CID3084828
IUPAC Namemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-benzoyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Molecular FormulaC28H30O11
Molecular Weight542.5
XLogP1.1
Topological Polar Surface Area166
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity1160
SMILES
CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)(OC5)C(=O)OC)O)O)C)O
InChI
InChI=1S/C28H30O11/c1-12-14-9-16-27-11-37-28(25(35)36-3,22(32)18(31)20(27)26(14,2)10-15(29)17(12)30)21(27)19(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-8,14,16,18-22,30-32H,9-11H2,1-3H3/t14-,16+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1
InChIKey
TUKVWIYSWDDKKX-QQHLYMAWSA-N
Chemical Structure
2D Structure
2D structure of Bruceantarin
CAS: 41451-76-7
CID: 3084828
Formula: C28H30O11
MW: 542.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.5
XLogP31.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass542.17881177
Monoisotopic Mass542.17881177
Topological Polar Surface Area166 Ų
Heavy Atom Count39
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
GTR19164524-01Bruceantin

Alternative Products

CatalogName
MBS5824462Bruceantarin

Popular Products