3beta-[[(E)-3-(4-Hydroxyphenyl)propenoyl]oxy]-2alpha-hydroxyurs-12-ene-28-oic acid

Base Information

• Chemical Name: 3beta-[[(E)-3-(4-Hydroxyphenyl)propenoyl]oxy]-2alpha-hydroxyurs-12-ene-28-oic acid
• CAS No.: 63303-42-4
• Molecular Formula: C39H54O6
• Molecular Weight: 618.854
• ChEMBL ID: CHEMBL507062
• DSSTox Substance ID: DTXSID501119580
• Nikkaji Number: J18.284B
• Wikidata: Q104994234
• Mol file: 63303-42-4.mol

Synonyms:63303-42-4;3beta-[[(E)-3-(4-Hydroxyphenyl)propenoyl]oxy]-2alpha-hydroxyurs-12-ene-28-oic acid;(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid;CHEMBL507062;DTXSID501119580;AKOS040761920;(2alpha,3beta)-2-Hydroxy-3-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]urs-12-en-28-oic acid

Chemical Property of 3beta-[[(E)-3-(4-Hydroxyphenyl)propenoyl]oxy]-2alpha-hydroxyurs-12-ene-28-oic acid

Chemical Property:

• PSA: 104.06000
• LogP: 8.03020
• XLogP3: 8.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 618.39203944
• Heavy Atom Count: 45
• Complexity: 1240

Purity/Quality:

99%min. ^*data from raw suppliers

Jacoumaricacid ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1C)C)C(=O)O
• Isomeric SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O