Madecassic Acid

CAS	18449-41-7
Structure
Synonyms	(2alpha,3beta,4alpha,6beta)-2,3,6,23-Tetrahydroxy-urs-12-en-28-oic acid
IUPAC Name	(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Molecular Weight	504.7
Molecular Formula	C30H48O6
Canonical SMILES	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI	InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
InChI Key	PRAUVHZJPXOEIF-AOLYGAPISA-N
Boiling Point	641.7±55.0 °C
Melting Point	270 °C (dec.)
Purity	98%
Density	1.23±0.1 g/ml
pKa	4.63±0.70
Appearance	Powder