beta-Antiarin

Base Information

• Chemical Name: beta-Antiarin
• CAS No.: 639-13-4
• Deprecated CAS: 1366-99-0
• Molecular Formula: C29H42 O11
• Molecular Weight: 566.646
• UNII: JI0QAN6VB0
• Nikkaji Number: J17.016J
• ChEMBL ID: CHEMBL1075787
• Mol file: 639-13-4.mol

Synonyms:beta-Antiarin;639-13-4;UNII-JI0QAN6VB0;JI0QAN6VB0;Antiarigenin + L-rhamnose;Antiarigenin + L-rhamnose [German];(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;.BETA.-ANTIARIN;CHEMBL1075787;5-beta-Card-20(22)-enolide, 19-oxo-3-beta-((L-rhamnopyranosyl)oxy)-5,12-beta,14-trihydroxy-;CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5,12,14-TRIHYDROXY-19-OXO-, (3.BETA.,5.BETA.,12.BETA.)-

Chemical Property of beta-Antiarin

Chemical Property:

• PSA: 183.21000
• LogP: -0.27920
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 566.27271215
• Heavy Atom Count: 40
• Complexity: 1080

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O