Dodecanoic Acid Ingenol Ester

CAS	54706-70-6
Structure
Synonyms	13-Oxyingenol dodecanoat
IUPAC Name	[(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
Molecular Weight	546.74
Molecular Formula	C32H50O7
Canonical SMILES	CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)O)C)C
InChI	InChI=1S/C32H50O7/c1-6-7-8-9-10-11-12-13-14-15-24(34)39-31-18-21(3)30-17-20(2)26(35)32(30,38)27(36)22(19-33)16-23(28(30)37)25(31)29(31,4)5/h16-17,21,23,25-27,33,35-36,38H,6-15,18-19H2,1-5H3/t21-,23+,25-,26+,27-,30+,31+,32-/m1/s1
InChI Key	FEZDDYPHEHMXLF-YFQQJSGYSA-N
Boiling Point	655.2±55.0 °C
Melting Point	>48 °C (dec.)
Purity	98%
Density	1.19±0.1 g/ml
pKa	11.74±0.70
Appearance	White to off-white solid