Sabadine

Base Information

• Chemical Name: Sabadine
• CAS No.: 124-80-1
• Molecular Formula: C29H47 N O8
• Molecular Weight: 537.69
• European Community (EC) Number: 204-714-5
• UNII: 4374U9IX99
• DSSTox Substance ID: DTXSID701030544
• Wikidata: Q27258621

Synonyms:Sabadine;124-80-1;UNII-4374U9IX99;EINECS 204-714-5;4374U9IX99;Sabatine;(3S,4S,4aS,6aR,6bR,8S,8aS,9R,9aS,12S,15aS,15bR,16aS,16bR)-4,6b,8,8a,9,15b-hexahydroxy-9,12,16b-trimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-3-yl acetate;C29H47NO8;Sabadin;C29-H47-N-O8;SABADINE [MI];SCHEMBL212802;DTXSID701030544;Q27258621;Cevane-3,4,12,14,16,17,20-heptol, 3-acetate, (3.beta.,4.alpha.,16-.beta.)-;CEVANE-3,4,12,14,16,17,20-HEPTOL, 3-ACETATE, (3.BETA.,4.ALPHA.,16.BETA.)-;Cevane-3,4,12,14,16,17,20-heptol, 3-acetate, (3beta,4alpha,16-beta)-;[(1R,2S,6S,9S,10R,11S,12S,14R,15R,18S,19S,20S,23R,24S)-1,10,11,12,14,19-hexahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate

Chemical Property of Sabadine

Chemical Property:

• Vapor Pressure: 1.04E-20mmHg at 25°C
• Melting Point: 256-258° (dec)
• Refractive Index: 1.6290 (estimate)
• Boiling Point: 668.2°Cat760mmHg
• Flash Point: 357.9°C
• PSA: 150.92000
• Density: 1.37g/cm³
• LogP: 0.50230
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 537.33016746
• Heavy Atom Count: 38
• Complexity: 996

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC2C(C3(C(CC4(C5CCC6C(C(CCC6(C5CC4(C3CN2C1)O)C)OC(=O)C)O)O)O)O)(C)O
• Isomeric SMILES: C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@@H]6[C@@H]([C@H](CC[C@@]6([C@H]5C[C@]4([C@@H]3CN2C1)O)C)OC(=O)C)O)O)O)O)(C)O
• Description: This alkaloid was isolated by Merck from the seeds of Schoenocaulon officinale. A. Gray. It crystallizes from Et20 in colourless needles and forms crystalline salts, e.g. the hydrochloride as the dihydrate, m.p. 282-4°C (dry, dec.); nitrate which is sparingly soluble in H20 and the aurichloride which forms goldenyellow needles.

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