Desoxynigericin

2-[(3S,6R)-6-[[(5R,6R,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid

Also Known As: Desoxynigericin|Epigrisorixin|Grisorixin|Grisorixine|30-Deoxynigericin|AC1L1UEG|RefChem:1083202|NIGERICIN, 30-DEOXY-|2-[(3S,6R)-6-[[(5R,6R,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid|2-((3S,6R)-6-(((5R,6R,7R,9R)-2-(5-((3S,5R)-5-((2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl)-5-methyloxolan-2-yl)-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro(4.5)decan-9-yl)methyl)-3-methyloxan-2-yl)propanoic acid|2-[(3S,6R)-6-[[(5R,6R,7R,9R)-3-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-1,3,6-trimethyl-4,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid

Molecular Formula	C40H68O10
Molecular Weight	708.48126 g/mol
LogP	6.73
Topological Polar Surface Area	122.14 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	9
Rotatable Bonds	8
Exact Mass	708.48126
Heavy Atoms	50
Complexity	1212.5

Chemical Identifiers

CAS Number	31357-58-1
SMILES	C[C@H]1CC[C@@H](OC1C(C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(C)O)C)C)C)C)C)OC