Carnosifloside I

Base Information

• Chemical Name: Carnosifloside I
• CAS No.: 109985-90-2
• Molecular Formula: C42H68 O13
• Molecular Weight: 780.9815
• DSSTox Substance ID: DTXSID50474616
• Metabolomics Workbench ID: 70852
• Nikkaji Number: J581.077I
• Wikidata: Q27106071
• Mol file: 109985-90-2.mol

Synonyms:Carnosifloside I;109985-90-2;C08790;(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(E,2R)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;CHEBI:3425;DTXSID50474616;Q27106071;(3S,8S,9R,10R,13R,14S,17R)-17-[(E,1R)-1,5-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hex-4-enyl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Chemical Property of Carnosifloside I

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 894.8°Cat760mmHg
• Flash Point: 262.2°C
• Density: 1.31g/cm³
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 11
• Exact Mass: 780.46599222
• Heavy Atom Count: 55
• Complexity: 1450

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC=C(C)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(=O)C5(C4CC=C6C5CCC(C6(C)C)O)C)C)C
• Isomeric SMILES: C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O)C)C)C