Bougainvillein-r-I

Base Information

• Chemical Name: Bougainvillein-r-I
• CAS No.: 30513-63-4
• Molecular Formula: C30H36 N2 O18
• Molecular Weight: 712.6094
• DSSTox Substance ID: DTXSID80474609
• Wikidata: Q27105965
• Mol file: 30513-63-4.mol

Synonyms:Bougainvillein-r-I;30513-63-4;(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate;Bougainvillein-v;C08541;CHEBI:3161;DTXSID80474609;Q27105965

Chemical Property of Bougainvillein-r-I

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: g/cm³
• XLogP3: -2.5
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 9
• Exact Mass: 712.19631230
• Heavy Atom Count: 50
• Complexity: 1370

Purity/Quality:

Safty Information:

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MSDS Files:

Useful:

• Canonical SMILES: C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
• Isomeric SMILES: C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O

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