(6R)-2-[(2S)-4-[(1R,2S,4S,7S,8S,9S,12S,13S,18R)-16-[(3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Base Information

• Chemical Name: (6R)-2-[(2S)-4-[(1R,2S,4S,7S,8S,9S,12S,13S,18R)-16-[(3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• CAS No.: 136656-07-0
• Molecular Formula: C45H76O19
• Molecular Weight: 921.07
• Hs Code.: 29389090
• DSSTox Substance ID: DTXSID80704897
• Wikidata: Q72509106
• Mol file: 136656-07-0.mol

Synonyms:136656-07-0;Timosaponin-BII;DTXSID80704897;PUBCHEM_53486384;AKOS025402320;AC-8054

Chemical Property of (6R)-2-[(2S)-4-[(1R,2S,4S,7S,8S,9S,12S,13S,18R)-16-[(3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical Property:

• Refractive Index: 1.627
• Boiling Point: 1033.645 °C at 760 mmHg
• PKA: 12.85±0.70(Predicted)
• Flash Point: 578.928 °C
• PSA: 307.37000
• Density: 1.456 g/cm³
• LogP: -1.77920
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 13
• Exact Mass: 920.49808019
• Heavy Atom Count: 64
• Complexity: 1560

Purity/Quality:

95%-98% ^*data from raw suppliers

Timosaponin B II ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
• Isomeric SMILES: C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CCC(C5)OC6[C@@H](C(C([C@H](O6)CO)O)O)OC7C(C(C([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)COC8C(C(C([C@H](O8)CO)O)O)O)O
• Uses: Timosaponin B II is an Aβ-lowering modulators of amyloid precursor protein processing for the treatment of Alzheimer’s disease. Also, it is isolated from the rhizome of Anemarrhena asphodeloides which is widely used in traditional Chinese medicine.