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

C38H40N6O14 — CID 177489215

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

3-[(E)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxyethoxyiminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol (PubChem CID 177489215) has the molecular formula C38H40N6O14 and a molecular weight of 804.77 g/mol. Its IUPAC name is 3-[(E)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxyethoxyiminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-[(E)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxyethoxyiminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
• PubChem CID: 177489215
• Molecular Formula: C38H40N6O14
• Molecular Weight: 804.77 g/mol
• Exact Mass: 804.26
• IUPAC Name: 3-[(E)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxyethoxyiminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
• SMILES: COc1cccc(/C=N/OCCO/N=C/c2ccc(/C=N/OCCO/N=C/c3ccc(/C=N/OCCO/N=C/c4cccc(OC)c4O)c(O)c3O)c(O)c2O)c1O
• InChI: InChI=1S/C38H40N6O14/c1-51-31-7-3-5-25(33(31)45)19-39-53-13-15-55-41-21-27-9-11-29(37(49)35(27)47)23-43-57-17-18-58-44-24-30-12-10-28(36(48)38(30)50)22-42-56-16-14-54-40-20-26-6-4-8-32(52-2)34(26)46/h3-12,19-24,45-50H,13-18H2,1-2H3/b39-19+,40-20+,41-21+,42-22+,43-23+,44-24+
• InChIKey: VUBJKVFXLNNDNV-ZEEHQGOLSA-N
• XLogP: 4.14
• TPSA: 269.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.77
LogP ≤ 5	4.14
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)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxyethoxyiminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol?

The IUPAC name of 3-[(E)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxyethoxyiminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol (CID 177489215) is 3-[(E)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxyethoxyiminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol.

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

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

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

The InChIKey is VUBJKVFXLNNDNV-ZEEHQGOLSA-N. The full InChI is InChI=1S/C38H40N6O14/c1-51-31-7-3-5-25(33(31)45)19-39-53-13-15-55-41-21-27-9-11-29(37(49)35(27)47)23-43-57-17-18-58-44-24-30-12-10-28(36(48)38(30)50)22-42-56-16-14-54-40-20-26-6-4-8-32(52-2)34(26)46/h3-12,19-24,45-50H,13-18H2,1-2H3/b39-19+,40-20+,41-21+,42-22+,43-23+,44-24+.

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

3-[(E)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxyethoxyiminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol has a molecular weight of 804.77 g/mol, XLogP of 4.14, 23 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxyethoxyiminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol is sourced from PubChem (CID 177489215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).