Senegenin

CAS	2469-34-3
Structure
Synonyms	28-Dioicacid,12-(chloromethyl)-2-beta,3-beta-dihydroxy-27-noro-13-ene-2
IUPAC Name	(2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
Molecular Weight	537.13
Molecular Formula	C30H45ClO6
Canonical SMILES	C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@@H](C4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CCl)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
InChI	InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1
InChI Key	CWHJIJJSDGEHNS-MYLFLSLOSA-N
Boiling Point	674.1±55.0 °C
Melting Point	290-292 °C
Purity	98%
Density	1.28 g/ml
pKa	4.27±0.70
Appearance	White powder