3-Epiursolic Acid

Catalog	BBC989300
CAS	989-30-0
Structure
Synonyms	(3α)-3-Hydroxy-urs-12-en-28-oic acid
IUPAC Name	(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Molecular Weight	456.7
Molecular Formula	C30H48O3
Canonical SMILES	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI	InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23-,24+,27+,28-,29-,30+/m1/s1
InChI Key	WCGUUGGRBIKTOS-XHINXETDSA-N
Boiling Point	556.9±50.0 °C
Melting Point	290-291 °C
Purity	98%
Density	1.09±0.1 g/ml
Appearance	Solid
pKa	4.68±0.70