Jaligonic acid

(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

Also Known As: Jaligonic acid|Phytolaccatoxin|Jagilonic acid|KST-1A5384|TN8710|(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid|(2|A,3|A)-2,3,23-trihydroxyolean-12-ene-28,30-dioic acid|10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-|3-alpha-Hydroxy-2-beta-morpholino-5-alpha-pregnane-11,20-dione|5-alpha-Pregnane-11,20-dione, 3-alpha-hydroxy-2-beta-morpholino-|(2 beta,3 beta,4 alpha,20 beta)-2,3,23-trihydroxy-olean-12-ene-28,29-dioic acid|(2beta,3beta,4alpha,20 beta)-2,3,23-Trihydroxy-olean-12-ene-28,29-dioic acid|(2beta,3beta,4alpha,20beta)-2,3,23-Trihydroxyolean-12-ene-28,29-dioic acid|Olean-12-ene-28,29-dioic acid, 2,3,23-trihydroxy-, (2beta,3beta,4alpha,20beta)-|Pregnane-11,20-dione, 3-hydroxy-2-(4-morpholinyl)-, (2-beta,3-alpha,5-alpha)-

Molecular Formula	C30H46O7
Molecular Weight	518.32434 g/mol
LogP	4.24
Topological Polar Surface Area	135.29 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	5
Rotatable Bonds	3
Exact Mass	518.32434
Heavy Atoms	37
Complexity	1038.9

Chemical Identifiers

CAS Number	51776-39-7
SMILES	C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O