Sr-123781a
nonadecasodium;(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5S,6R)-2-carboxylato-6-[(2R,3R,4S,5S,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
Molecular Identity
Sr-123781a
nonadecasodium;(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5S,6R)-2-carboxylato-6-[(2R,3R,4S,5S,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
PubChem CID: 145996625
2D Structure
Properties
C127H201Na19O134S17
Molecular Formula
4854.00
Molecular Weight
g/mol
4851.2256
Exact Mass
Da
1920
TPSA
May have limited oral absorption
0
H-Bond Donors
134
H-Bond Acceptors
10600
Complexity
SMILES
Canonical SMILES
SMILES: COCC1C(C(C(C(O1)OC2C(OC(C(C2OC)OC)OC3C(OC(C(C3OC)OC)OC4C(OC(C(C4OC)OC)OC5C(C(C(OC5C(=O)[O-])OC6C(OC(C(C6OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC7C(C(C(OC7C(=O)[O-])OC8C(OC(C(C8OC)OS(=O)(=O)[O-])OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-])COC)COC)OC)OC)OC9C(C(C(C(O9)COC)OC1C(C(C(C(O1)COC)OC1C(C(C(C(O1)COC)OC1C(C(C(C(O1)COC)OC1C(C(C(C(O1)COS(=O)(=O)[O-])OC1C(C(C(C(O1)COS(=O)(=O)[O-])OC1C(C(C(C(O1)COS(=O)(=O)[O-])OC1C(C(C(C(O1)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)OC)OC)OC)OC)OC)OC)OC)OC)OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]Isomeric SMILES
SMILES: COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC)OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC)OC)O[C@H]4[C@H](O[C@@H]([C@@H]([C@H]4OC)OC)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)[O-])O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6OS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]7[C@@H]([C@@H]([C@@H](O[C@H]7C(=O)[O-])O[C@@H]8[C@H](O[C@@H]([C@H]([C@H]8OC)OS(=O)(=O)[O-])OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-])COC)COC)OC)OC)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)OC)OC)OC)OC)OC)OC)OC)OC)OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]Synonyms(9)
SR-123781AUNII-V952P6826MSR123781A [WHO-DD]SR123781AV952P6826MSR-123781232602-93-6RefChem:185192Sanorg-123781
Data from PubChem (NCBI)
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