Petasinoside

[(1S,2R,8S)-1-[[(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (E)-2-methylbut-2-enoate

Also Known As: Petasinoside|Glutathione sulfinanilide|[(1S,2R,8S)-1-[[(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (E)-2-methylbut-2-enoate|2-Butenoic acid, 2-methyl-, (1S,2R,7aS)-1-((((2E)-3-(4-((6-deoxy-alpha-L-mannopyranosyl)oxy)phenyl)-1-oxo-2-propenyl)oxy)methyl)hexahydro-1H-pyrrolizin-2-yl ester, (2Z)-|1-((((2E)-3-(4-((3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)phenyl)prop-2-enoyl)oxy)methyl)-hexahydro-1H-pyrrolizin-2-yl (2E)-2-methylbut-2-enoic acid|1-({[(2E)-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}methyl)-hexahydro-1H-pyrrolizin-2-yl (2E)-2-methylbut-2-enoic acid

Molecular Formula	C28H37NO9
Molecular Weight	531.2468 g/mol
LogP	1.4215
Topological Polar Surface Area	134.99 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	10
Rotatable Bonds	8
Exact Mass	531.2468
Monoisotopic Mass	531.2468
Heavy Atoms	38
Complexity	1039.2648

Chemical Identifiers

CAS Number	70474-34-9
SMILES	C/C=C(\C)/C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O