23-Hydroxybetulinic acid

Catalog	BBC85999402
CAS	85999-40-2
Structure
Synonyms	3β,23-Dihydroxylup-20(29)-en-28-oic acid
IUPAC Name	(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Molecular Weight	472.7
Molecular Formula	C30H48O4
Canonical SMILES	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C(=O)O
InChI	InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1
InChI Key	HXWLKAXCQLXHML-WGOZWDAUSA-N
Boiling Point	585.8±25.0 °C
Melting Point	>293 °C (dec.)
Purity	98%
Density	1.106 g/ml
Appearance	Solid
pKa	4.60±0.70