4|A-Hydroxy-10-DAB

Base Information

• Chemical Name: 4|A-Hydroxy-10-DAB
• CAS No.: 145533-34-2
• Molecular Formula: C29H36O11
• Molecular Weight: 560.598
• DSSTox Substance ID: DTXSID00415736
• Nikkaji Number: J547.336E
• Wikidata: Q82224714
• Mol file: 145533-34-2.mol

Synonyms:145533-34-2;4|A-Hydroxy-10-DAB;[(1R,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-Acetyloxy-1,9,12,15,16-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;SCHEMBL14484263;DTXSID00415736;10-Deacetyl-14beta-hydroxybaccatin III;(1R,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-1,9,12,15,16-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0,.0,heptadec-13-en-2-yl benzoate

Chemical Property of 4|A-Hydroxy-10-DAB

Chemical Property:

• Boiling Point: 717.6±60.0 °C(Predicted)
• PKA: 11.33±0.70(Predicted)
• PSA: 180.05000
• Density: 1.46±0.1 g/cm3(Predicted)
• LogP: 0.05260
• Solubility.: DMSO, Methanol
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 560.22576196
• Heavy Atom Count: 40
• Complexity: 1130

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(C(C1O)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
• Isomeric SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)([C@H]([C@@H]1O)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
• Uses: 14β-Hydroxy 10-Deacetyl Baccatin III is a novel derivative of 10-Deacetylbaccatin III (D198250) with antitumor and antimitotic activity.