Macranthoidin A

Base Information

• Chemical Name: Macranthoidin A
• CAS No.: 140360-29-8
• Molecular Formula: C₅₉H₉₆O₂₇
• Molecular Weight: 1237.4
• UNII: 92L57773OD
• DSSTox Substance ID: DTXSID301098647
• Nikkaji Number: J270.903A
• Wikidata: Q27271506
• Mol file: 140360-29-8.mol

Synonyms:3-O-beta-D-glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-3 beta,23-dihydroxyolean-12-en-28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside;macranthoidin A

Chemical Property of Macranthoidin A

Chemical Property:

• PKA: 12.50±0.70(Predicted)
• PSA: 433.05000
• Density: 1.51±0.1 g/cm3 (20 ºC 760 Torr)
• LogP: -3.57200
• XLogP3: -1.9
• Hydrogen Bond Donor Count: 16
• Hydrogen Bond Acceptor Count: 27
• Rotatable Bond Count: 15
• Exact Mass: 1236.61389778
• Heavy Atom Count: 86
• Complexity: 2390

Purity/Quality:

98%,99%, ^*data from raw suppliers

Macranthoidin A ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O