(9S)-9-[(9R)-2-Carboxy-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid

Base Information

• Chemical Name: (9S)-9-[(9R)-2-Carboxy-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
• CAS No.: 81-27-6
• Molecular Formula: C₄₂H₃₈O₂₀
• Molecular Weight: 862.752
• Hs Code.: 29173990
• NSC Number: 758666
• Wikidata: Q105117418
• Mol file: 81-27-6.mol

Synonyms:(9S)-9-[(9R)-2-Carboxy-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid;SR-05000001931;Spectrum_001517;SpecPlus_000059;Spectrum2_001642;Spectrum3_001919;Spectrum4_001805;Spectrum5_000509;BSPBio_003518;KBioGR_002413;KBioSS_001997;DivK1c_006155;SPECTRUM1504078;SPBio_001763;SCHEMBL14478776;KBio1_001099;KBio2_001997;KBio2_004565;KBio2_007133;KBio3_003023;HMS1922B09;HMS2093O19;Pharmakon1600-01504078;CCG-38762;NSC758666;NSC-758666;SDCCGMLS-0066761.P001;NCGC00178014-01;SBI-0051972.P002;AB00052492_03;SR-05000001931-1;SR-05000001931-4;SR-05000001931-5

Chemical Property of (9S)-9-[(9R)-2-Carboxy-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 200-240oC
• Refractive Index: 1.762
• Boiling Point: 1144.8 °C at 760 mmHg
• PKA: 3.31±0.40(Predicted)
• Flash Point: 348.6 °C
• Density: 1.743 g/cm³
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: Aqueous Base (Slightly, Heated), DMSO (Slightly, Heated)
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 9
• Exact Mass: 862.19564360
• Heavy Atom Count: 62
• Complexity: 1550

Purity/Quality:

50% ^*data from raw suppliers

Sennoside A ^*data from reagent suppliers

Safty Information:

• Statements: 22
• Safety Statements: 22-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
• Isomeric SMILES: C1=CC2=C(C(=C1)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
• Uses: a natural anthroquinonone glucoside calcium complex with laxative properties Sennoside A is used as a laxative in the treatment of constipation. In addition. it is hypothesized to induce cell proliferation and may be a potential carcinogenic agent.