Auriculine

[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Also Known As: Auriculine|J2.772.237G|[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate|((1S,7AR)-hexahydro-1H-pyrrolizin-1-yl)methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzoate|((1S,7aR)-Hexahydro-1H-pyrrolizin-1-yl)methyl 4-(beta-D-glucopyranosyloxy)-3,5-bis(3-methyl-2-buten-1-yl)benzoate|((1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl 3,5-bis(3-methylbut-2-enyl)-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-benzoate|[(1S,7aR)-hexahydro-1H-pyrrolizin-1-yl]methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate|[(1S,7aR)-Hexahydro-1H-pyrrolizin-1-yl]methyl 4-(|A-D-glucopyranosyloxy)-3,5-bis(3-methyl-2-buten-1-yl)benzoate|[(1S,7aR)-Hexahydro-1H-pyrrolizin-1-yl]methyl 4-(beta-D-glucopyranosyloxy)-3,5-bis(3-methylbut-2-en-1-yl)benzoate|[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate|4-(beta-D-Glucopyranosyloxy)-3,5-bis(3-methyl-2-butenyl)benzoic acid [(1S,7aR)-hexahydro-1H-pyrrolizine-1-yl]methyl ester

Molecular Formula	C31H45NO8
Molecular Weight	559.3145 g/mol
LogP	4.4
Topological Polar Surface Area	129.0 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	9
Rotatable Bonds	11
Exact Mass	559.3145
Monoisotopic Mass	559.3145
Heavy Atoms	40
Complexity	870.0

Chemical Identifiers

CAS Number	22595-00-2
SMILES	CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC=C(C)C)C(=O)OC[C@H]3CCN4[C@@H]3CCC4)C
InChIKey	FQXZITIIHQHGBC-KRYJLITLSA-N