Pinfaensin

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-9-formyl-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Also Known As: Pinfaensin|Glucosyl 23-formyl-2,3,19-trihydroxyurs-12-en-28-oate|[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-9-formyl-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate|1-O-(2,3,19-Trihydroxy-23,28-dioxours-12-en-28-yl)hexopyranose|urs-12-en-28-oic acid, 2,3,19-trihydroxy-23-oxo-, |A-d-glucopyranosyl ester,(2|A,3|A,4|A)-|Urs-12-en-28-oic acid, 2,3,19-trihydroxy-23-oxo-, beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha)-|1-O-(2alpha,3beta,19-Trihydroxy-23,28-dioxours-12-en-28-yl)-beta-D-glucopyranose|2alpha,3beta,19-Trihydroxy-28-(beta-D-glucopyranosyloxy)-28-oxours-12-en-23-al|((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-9-formyl-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate|(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL (1R,2R,4AS,6AS,6BR,8AR,9S,10R,11R,12AR,12BR,14BS)-9-FORMYL-1,10,11-TRIHYDROXY-1,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLATE

Molecular Formula	C36H56O11
Molecular Weight	664.38226 g/mol
LogP	2.3
Topological Polar Surface Area	194.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	11
Rotatable Bonds	5
Exact Mass	664.38226
Monoisotopic Mass	664.38226
Heavy Atoms	47
Complexity	1310.0

Chemical Identifiers

CAS Number	196597-26-9
SMILES	C[C@@H]1CC[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)C=O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChIKey	YZANFWDKMDESHV-JVJIQXRHSA-N