Lemmatoxin

Base Information

• Chemical Name: Lemmatoxin
• CAS No.: 53043-29-1
• Molecular Formula: C48H78O18
• Molecular Weight: 943.26
• DSSTox Substance ID: DTXSID601107174
• Nikkaji Number: J451.225A
• Wikidata: Q27107194
• Mol file: 53043-29-1.mol

Synonyms:Lemmatoxin;Oleanoglycotoxin B;53043-29-1;BRN 1677296;(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;Olean-12-en-28-oic acid, 3-((O-beta-D-galactopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranosyl)oxy)-, (3-beta)-;Lemmatoxin-C-C';CHEBI:6405;NIOSH/OG8225100;DTXSID601107174;AKOS040752467;LS-98292;OG82251000;C08958;Q27107194;(3beta)-3-[(O-beta-D-Galactopyranosyl-(1-->3)-O-[beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranosyl)oxy]olean-12-en-28-oic acid;3beta-[3-O-(beta-D-Galactopyranosyl)-4-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]olean-12-en-28-oic acid

Chemical Property of Lemmatoxin

Chemical Property:

• Refractive Index: 1.6240 (estimate)
• Boiling Point: 1024.7°Cat760mmHg
• Flash Point: 291.4°C
• PSA: 294.98000
• Density: 1.41g/cm³
• LogP: 0.70620
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 10
• Exact Mass: 942.51881563
• Heavy Atom Count: 66
• Complexity: 1800

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
• Isomeric SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O