3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol

C50H48N6O14 — CID 177489132

About 3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol

3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol (PubChem CID 177489132) has the molecular formula C50H48N6O14 and a molecular weight of 956.96 g/mol. Its IUPAC name is 3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
• PubChem CID: 177489132
• Molecular Formula: C50H48N6O14
• Molecular Weight: 956.96 g/mol
• Exact Mass: 956.32
• IUPAC Name: 3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
• SMILES: COc1cccc(/C=N/OCCO/N=C/c2ccc(/C=N/O[C@H](c3ccccc3)[C@H](O/N=C/c3ccc(/C=N/OCCO/N=C/c4cccc(OC)c4O)c(O)c3O)c3ccccc3)c(O)c2O)c1O
• InChI: InChI=1S/C50H48N6O14/c1-63-41-17-9-15-35(43(41)57)27-51-65-23-25-67-53-29-37-19-21-39(47(61)45(37)59)31-55-69-49(33-11-5-3-6-12-33)50(34-13-7-4-8-14-34)70-56-32-40-22-20-38(46(60)48(40)62)30-54-68-26-24-66-52-28-36-16-10-18-42(64-2)44(36)58/h3-22,27-32,49-50,57-62H,23-26H2,1-2H3/b51-27+,52-28+,53-29+,54-30+,55-31+,56-32+/t49-,50-/m1/s1
• InChIKey: SBRODXRLJDZRNS-DYTYFSBRSA-N
• XLogP: 7.62
• TPSA: 269.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	956.96
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol?

The IUPAC name of 3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol (CID 177489132) is 3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol.

What is the SMILES notation for 3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol?

The canonical SMILES for 3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol is COc1cccc(/C=N/OCCO/N=C/c2ccc(/C=N/O[C@H](c3ccccc3)[C@H](O/N=C/c3ccc(/C=N/OCCO/N=C/c4cccc(OC)c4O)c(O)c3O)c3ccccc3)c(O)c2O)c1O.

What is the InChIKey of 3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol?

The InChIKey is SBRODXRLJDZRNS-DYTYFSBRSA-N. The full InChI is InChI=1S/C50H48N6O14/c1-63-41-17-9-15-35(43(41)57)27-51-65-23-25-67-53-29-37-19-21-39(47(61)45(37)59)31-55-69-49(33-11-5-3-6-12-33)50(34-13-7-4-8-14-34)70-56-32-40-22-20-38(46(60)48(40)62)30-54-68-26-24-66-52-28-36-16-10-18-42(64-2)44(36)58/h3-22,27-32,49-50,57-62H,23-26H2,1-2H3/b51-27+,52-28+,53-29+,54-30+,55-31+,56-32+/t49-,50-/m1/s1.

What are the key properties of 3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol?

3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol has a molecular weight of 956.96 g/mol, XLogP of 7.62, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol is sourced from PubChem (CID 177489132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).