3-O-Coumaroylarjunolic Acid

CAS	171864-20-3
Synonyms	(2alpha,3beta,4alpha)-2,23-Dihydroxy-3-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-olean-12-en-28-oic acid
IUPAC Name	(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Weight	634.85
Molecular Formula	C39H54O7
Canonical SMILES	C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C
InChI	InChI=1S/C39H54O7/c1-34(2)17-19-39(33(44)45)20-18-37(5)26(27(39)21-34)12-13-30-35(3)22-28(42)32(36(4,23-40)29(35)15-16-38(30,37)6)46-31(43)14-9-24-7-10-25(41)11-8-24/h7-12,14,27-30,32,40-42H,13,15-23H2,1-6H3,(H,44,45)/b14-9+/t27-,28+,29+,30+,32-,35-,36-,37+,38+,39-/m0/s1
InChI Key	ZDHQMVKMQGQHJQ-YTYGKHDWSA-N
Boiling Point	748.5±60.0 °C
Purity	98%
Density	1.24±0.1 g/ml
pKa	4.61±0.70
Appearance	Solid