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Bruceoside A

CAT: 1410-M31791-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1410-M31791-04Size:25 mg
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Description
Bruceoside A could be transformed into the potent anticancer component brusatol in vivo, rather than its direct deglycosylated metabolite bruceosin.
CAS Number
63306-30-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
682.7
Molecular Formula
C32H42O16
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Picras-1-en-21-oic acid, 13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-15-((3-methyl-1-oxo-2-buten-1-yl)oxy)-3,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-

Bruceoside A is a triterpenoid saponin.

CAS Number63306-30-9
PubChem CID441789
IUPAC Namemethyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
Molecular FormulaC32H42O16
Molecular Weight682.7
XLogP0.1
Topological Polar Surface Area245
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Heavy Atom Count48
Formal Charge0
Complexity1440
SMILES
C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC
InChI
InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1
InChIKey
AKSGLPBROCFVSE-TUHDNREHSA-N
Chemical Structure
2D Structure
2D structure of Picras-1-en-21-oic acid, 13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-15-((3-methyl-1-oxo-2-buten-1-yl)oxy)-3,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-
CAS: 63306-30-9
CID: 441789
Formula: C32H42O16
MW: 682.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight682.7
XLogP30.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Exact Mass682.24728525
Monoisotopic Mass682.24728525
Topological Polar Surface Area245 Ų
Heavy Atom Count48
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N8995-01Bruceoside A
HY-N16507Bruceoside D
GTR19243150-01Bruceoside B

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