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Bruceoside B

CAT: 1410-M39281-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M39281-04Size:50 mg
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Description
Bruceoside B
CAS Number
69687-69-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
682.7
Molecular Formula
C32H42O16
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

bruceosideB

bruceosideB has been reported in Brucea javanica with data available.

CAS Number69687-69-0
PubChem CID3000796
IUPAC Namemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-10-[(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-9-ene-17-carboxylate
Molecular FormulaC32H42O16
Molecular Weight682.7
XLogP-0.9
Topological Polar Surface Area245
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Heavy Atom Count48
Formal Charge0
Complexity1450
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)C=C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C32H42O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h6,13,15-16,18-21,23-26,28,33,36-40H,7-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23+,24+,25+,26-,28-,30-,31+,32-/m0/s1
InChIKey
JMEAKUYWADWLJX-PKMWWCJOSA-N
Chemical Structure
2D Structure
2D structure of bruceosideB
CAS: 69687-69-0
CID: 3000796
Formula: C32H42O16
MW: 682.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight682.7
XLogP3-0.9
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
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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