3-ingenyl angelate

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 28
Total Number of Articles : 25
PubChem 6918670
Molecular Formula

C25H34O6

SMILES

C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C

InChI

InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1

synonyms
  • Ingenol mebutate
  • Ingenol 3-angelate
  • 3-Angeloylingenol
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Properties
Property Value
MW 430.5 g/mol
HBD 3
HBA 6
Rotatable Bond Count 4
Exact Mass 430.23553880 g/mol
Monoisotopic Mass 430.23553880 g/mol
Heavy Atom Count 31
Isotope Atom Count 0
Atom Stereo Count 8
Covalent Unit Count 1
Complexity 926
xlogp 2
Topological Polar Surface Area 104