Bruceoside A

CAT: 1410-M31791-01Size: 1 EachDry Ice: NoHazardous: No

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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 Number	63306-30-9
PubChem CID	441789
IUPAC Name	methyl (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 Formula	C32H42O16
Molecular Weight	682.7
XLogP	0.1
Topological Polar Surface Area	245
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	8
Heavy Atom Count	48
Formal Charge	0
Complexity	1440

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

CAS: 63306-30-9

CID: 441789

Formula: C32H42O16

MW: 682.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	682.7
XLogP3	0.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	8
Exact Mass	682.24728525
Monoisotopic Mass	682.24728525
Topological Polar Surface Area	245 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1440
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-N8995-01	Bruceoside A
HY-N16507	Bruceoside D
GTR19243150-01	Bruceoside B

Bruceoside A

Chemical Information

Alternative Products

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