Roburic Acid

CAS	6812-81-3
Structure
Synonyms	3,4-Secoursa-4(23),12-dien-3-oicacid(7CI)
IUPAC Name	3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acid
Molecular Weight	440.71
Molecular Formula	C30H48O2
Canonical SMILES	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)O)C(=C)C)C)[C@@H]2[C@H]1C)C)C
InChI	InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1
InChI Key	RPPYCVULPFKBOG-CSHKLQQTSA-N
Boiling Point	528.5±49.0 °C
Melting Point	>180 °C
Purity	98%
Density	1.02 g/ml
pKa	4.73±0.10
Appearance	Powder