22-Deoxoisocucurbitacin D

Base Information

• Chemical Name: 22-Deoxoisocucurbitacin D
• CAS No.: 15371-77-4
• Molecular Formula: C30H46 O6
• Molecular Weight: 502.68
• Metabolomics Workbench ID: 46649
• Mol file: 15371-77-4.mol

Synonyms:22-Deoxoisocucurbitacin D;17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione;(10alpha,23E)-3alpha,16alpha,20,25-Tetrahydroxy-9beta-methyl-19-norlanosta-5,23-diene-2,11-dione;CHEBI:168010;14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-4,17-dione

Chemical Property of 22-Deoxoisocucurbitacin D

Chemical Property:

• Boiling Point: 669.7±55.0 °C(Predicted)
• PKA: 12.86±0.70(Predicted)
• Density: 1.19±0.1 g/cm3(Predicted)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 502.32943918
• Heavy Atom Count: 36
• Complexity: 1020

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(C(C(=O)CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(CC=CC(C)(C)O)O)O)C)C)C)O)C
• Isomeric SMILES: CC1(C(C(=O)CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C/C=C/C(C)(C)O)O)O)C)C)C)O)C