3-Oxours-12-en-28-oic acid

Catalog	BBC6246464
CAS	6246-46-4
Structure
Synonyms	Ursomic acid
IUPAC Name	(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Weight	454.68
Molecular Formula	C30H46O3
Canonical SMILES	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI	InChI=1S/C30H46O3/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/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1
InChI Key	MUCRYNWJQNHDJH-OADIDDRXSA-N
Boiling Point	555.1±50.0 °C
Melting Point	284-285 °C
Purity	98%
Density	1.09±0.1 g/ml
Appearance	Solid
pKa	4.68±0.70