Brusatol

CAT: 1568-C13084-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:1568-C13084-01Size:2 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

14907-98-3

Synonyms

NSC 172924

SKU

C13084-2mg

Target

Nrf2

Applications

NF-κB

Smiles

CC1=C (C (=O) CC2 (C1CC3C45C2C (C (C (C4C (C (=O) O3) OC (=O) C=C (C) C) (OC5) C (=O) OC) O) O) C) O

Molecular Formula

C26H32O11

Additionnal Information

Brusatol (NSC 172924), isolated from the fruit of B. javanica, is a NRF2 inhibitor.

Storage Conditions

3 years -20°C powder

Chemical Information

Brusatol

Brusatol is a triterpenoid.

CAS Number	14907-98-3
PubChem CID	73432
IUPAC Name	methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Molecular Formula	C26H32O11
Molecular Weight	520.5
XLogP	0.9
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Heavy Atom Count	37
Formal Charge	0
Complexity	1150

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

InChI

InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1

InChIKey

ZZZYHIMVKOHVIH-VILODJCFSA-N

Chemical Structure

2D Structure

CAS: 14907-98-3

CID: 73432

Formula: C26H32O11

MW: 520.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	520.5
XLogP3	0.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	520.19446183
Monoisotopic Mass	520.19446183
Topological Polar Surface Area	166 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	1150
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
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
BA2729-5.1	Brusatol

Brusatol

Chemical Information

Alternative Products

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