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Bruceantarin

CAT: 0931-T82812-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82812-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
41451-76-7
Bioactivity
Bruceantarin, a potent antineoplastic agent, is utilized in leukemia and breast cancer research [1] [2].
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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

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