sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol

C114H97N3NaO42S+7 — CID 158034914

About sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol

sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol (PubChem CID 158034914) has the molecular formula C114H97N3NaO42S+7 and a molecular weight of 2236.07 g/mol. Its IUPAC name is sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol.

Molecular Properties

• Compound Name: sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol
• PubChem CID: 158034914
• Molecular Formula: C114H97N3NaO42S+7
• Molecular Weight: 2236.07 g/mol
• Exact Mass: 2234.51
• IUPAC Name: sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol
• SMILES: COc1cc(-c2[o+]c3cc(C)cc(O)c3cc2O)ccc1O.COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(OC)c1O.COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)ccc1O.COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2ON[C@H](C=O)CCC(=O)O)cc(OC)c1O.O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1.Oc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1.Oc1ccc(-c2ccc3c(O)cc(O)cc3[o+]2)cc1.[Na+]
• InChI: InChI=1S/C22H21NO10.C17H14O7.C17H14O5.C16H12O6.C15H10O5.C15H10O4.C12H10N2O5S.Na/c1-30-17-5-11(6-18(31-2)21(17)29)22-19(33-23-12(10-24)3-4-20(27)28)9-14-15(26)7-13(25)8-16(14)32-22;1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17;1-9-5-13(19)11-8-14(20)17(22-15(11)6-9)10-3-4-12(18)16(7-10)21-2;1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14;15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19;/h5-10,12,23H,3-4H2,1-2H3,(H3-,25,26,27,28,29);3-7H,1-2H3,(H3-,18,19,20,21);3-8H,1-2H3,(H2-,18,19,20);2-7H,1H3,(H3-,17,18,19,20);1-7H,(H3-,16,17,18,19);1-8H,(H2-,16,17,18);1-7,15-16H,(H,17,18,19);/q;;;;;;;+1/p+6/b;;;;;;14-13+;/t12-;;;;;;;/m0......./s1
• InChIKey: VRCQVFQDVBWNEN-FAWJMRMCSA-T
• XLogP: 19.54
• TPSA: 743.19 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2236.07
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol?

The IUPAC name of sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol (CID 158034914) is sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol.

What is the SMILES notation for sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol?

The canonical SMILES for sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol is COc1cc(-c2[o+]c3cc(C)cc(O)c3cc2O)ccc1O.COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(OC)c1O.COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)ccc1O.COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2ON[C@H](C=O)CCC(=O)O)cc(OC)c1O.O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1.Oc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1.Oc1ccc(-c2ccc3c(O)cc(O)cc3[o+]2)cc1.[Na+].

What is the InChIKey of sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol?

The InChIKey is VRCQVFQDVBWNEN-FAWJMRMCSA-T. The full InChI is InChI=1S/C22H21NO10.C17H14O7.C17H14O5.C16H12O6.C15H10O5.C15H10O4.C12H10N2O5S.Na/c1-30-17-5-11(6-18(31-2)21(17)29)22-19(33-23-12(10-24)3-4-20(27)28)9-14-15(26)7-13(25)8-16(14)32-22;1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17;1-9-5-13(19)11-8-14(20)17(22-15(11)6-9)10-3-4-12(18)16(7-10)21-2;1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14;15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19;/h5-10,12,23H,3-4H2,1-2H3,(H3-,25,26,27,28,29);3-7H,1-2H3,(H3-,18,19,20,21);3-8H,1-2H3,(H2-,18,19,20);2-7H,1H3,(H3-,17,18,19,20);1-7H,(H3-,16,17,18,19);1-8H,(H2-,16,17,18);1-7,15-16H,(H,17,18,19);/q;;;;;;;+1/p+6/b;;;;;;14-13+;/t12-;;;;;;;/m0......./s1.

What are the key properties of sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol?

sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol has a molecular weight of 2236.07 g/mol, XLogP of 19.54, 22 rotatable bonds, 26 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(4S)-4-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyamino]-5-oxopentanoic acid;4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;2-(4-hydroxy-3-methoxyphenyl)-7-methylchromenylium-3,5-diol;2-(4-hydroxyphenyl)chromenylium-5,7-diol;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol is sourced from PubChem (CID 158034914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).