Celastrol

Catalog	BBC34157830
CAS	34157-83-0
Structure
Synonyms	2-Oxo-3-hydroxy-24-norfriedelane-1(10),3,5,7-tetraene-29-oic acid
IUPAC Name	(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
Molecular Weight	450.61
Molecular Formula	C29H38O4
Canonical SMILES	CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O
InChI	InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
InChI Key	KQJSQWZMSAGSHN-JJWQIEBTSA-N
Boiling Point	645.7±55.0 °C
Melting Point	219-230 °C
Purity	98%
Density	1.2 g/ml
Appearance	Red powder
pKa	4.78±0.70