Brusatol

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

CAS: 14907-98-3

Molecular Formula	`C26H32O11`
Molecular Weight	520.5 g/mol
LogP	0.9
Topological Polar Surface Area	166.0 A2
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	11
Rotatable Bonds	5
Exact Mass	520.19446
Heavy Atoms	37
Complexity	1150.0

Chemical Identifiers

CAS Number	14907-98-3
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`
InChIKey	`ZZZYHIMVKOHVIH-VILODJCFSA-N`

📖 Product Overview

Brusatol (CAS: 14907-98-3) is a chemical compound with molecular formula C26H32O11 and molecular weight 520.5 g/mol. Its IUPAC systematic name is 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. LogP 0.9 Topological Polar Surface Area 166.0 A2 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 11 Rotatable Bonds 5 Exact Mass 520.19446 Heavy Atoms 37 Complexity 1150.0 InChI Key: ZZZYHIMVKOHVIH-VILODJCFSA-N. 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.

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