Picrasin A

Base Information

• Chemical Name: Picrasin A
• CAS No.: 27368-79-2
• Molecular Formula: C26H34 O8
• Molecular Weight: 474.54
• DSSTox Substance ID: DTXSID40950070
• Nikkaji Number: J37.117C
• Wikidata: Q27151385
• Mol file: 27368-79-2.mol

Synonyms:Picrasin A;Nigakilacton G;27368-79-2;Nigakilactone G;(1S,2S,6S,7S,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione;CHEBI:80889;DTXSID40950070;24-Nor-16,17-secochol-2-ene-16,23-dioic acid, 7,11,21-trihydroxy-2-methoxy-4,8-dimethyl-1,17-dioxo-, .gamma.-lactone .delta.-lactone, (4.alpha.,5.alpha.,7.alpha.,11.alpha.,13.alpha.,14.beta.,20R)-;Phenanthro[10,1-bc]pyran-5,11(1H,4H)-dione, 2,3,3a.beta.,6a.beta.,7,7a.alpha.,8,11a,11b.alpha.,11c-decahydro-1.alpha.-hydroxy-10-methoxy-3.alpha.,8.alpha.,11a.beta.,11c.beta.-tetramethyl-3-(2,3,4,5-tetrahydro-5-oxo-3-furoyl)-;C17049;Q27151385;11-Hydroxy-2-methoxy-13-(5-oxooxolane-3-carbonyl)picras-2-ene-1,16-dione

Chemical Property of Picrasin A

Chemical Property:

• Vapor Pressure: 8.98E-23mmHg at 25°C
• Boiling Point: 701.8°C at 760 mmHg
• Flash Point: 236.5°C
• PSA: 116.20000
• Density: 1.31g/cm³
• LogP: 2.21900
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 474.22536804
• Heavy Atom Count: 34
• Complexity: 1000

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C=C(C(=O)C2(C1CC3C4(C2C(CC(C4CC(=O)O3)(C)C(=O)C5CC(=O)OC5)O)C)C)OC
• Isomeric SMILES: C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C[C@@]([C@@H]4CC(=O)O3)(C)C(=O)[C@@H]5CC(=O)OC5)O)C)C)OC