14907-98-3

Name brusatol
CAS 14907-98-3
Molecular Formula C26H32O11
MDL Number MFCD01746220
Molecular Weight 520.53
MOL File 14907-98-3.mol

Chemical Properties

Boiling point  724.3±60.0 °C(Predicted)
density  1.46±0.1 g/cm3 (20 ºC 760 Torr)
storage temp.  -20°C
solubility  DMF: 1 mg/ml; DMSO: 1 mg/ml; DMSO:PBS (pH 7.2) (1:1): 0.5 mg/ml
form  powder
pka 8.81±0.70(Predicted)
color  white to beige
biological source (Brucia javanica)
Optical Rotation [α]/D +35 to +44°, c = 0.5 in acetone
InChIKey ZZZYHIMVKOHVIH-YHSWLYNENA-N
SMILES CC1=C(O)C(C[C@@]2(C)[C@@]1([H])C[C@]3([H])[C@]45[C@]2([H])[C@@H](O)[C@H](O)[C@](OC5)(C(OC)=O)[C@]4([H])[C@@H](OC(C=C(C)C)=O)C(O3)=O)=O
LogP 0.393 (est)

Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)
GHS07
Signal word  Warning
Hazard statements  H315-H319-H335
Precautionary statements  P261-P305+P351+P338
WGK Germany  WGK 3
Storage Class 11 - Combustible Solids

Hazard Information

Spectrum Detail

Supplier