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

C50H48N6O12 — CID 177394773

IUPAC3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
SMILESCOc1cccc(/C=N/OCCO/N=C/c2ccc(/C=N/[C@H](c3ccccc3)[C@H](/N=C/c3ccc(/C=N/OCCO/N=C/c4cccc(OC)c4O)c(O)c3O)c3ccccc3)c(O)c2O)c1O
InChIInChI=1S/C50H48N6O12/c1-63-41-17-9-15-35(45(41)57)29-53-65-23-25-67-55-31-39-21-19-37(47(59)49(39)61)27-51-43(33-11-5-3-6-12-33)44(34-13-7-4-8-14-34)52-28-38-20-22-40(50(62)48(38)60)32-56-68-26-24-66-54-30-36-16-10-18-42(64-2)46(36)58/h3-22,27-32,43-44,57-62H,23-26H2,1-2H3/b51-27+,52-28+,53-29+,54-30+,55-31+,56-32+/t43-,44-/m1/s1
InChIKeyDASBUHRUDRIWQJ-JCFMODPRSA-N
MW924.96 g/mol
LogP7.76
Rot. Bonds23

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

3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol (PubChem CID 177394773) has the molecular formula C50H48N6O12 and a molecular weight of 924.96 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
PubChem CID177394773
Molecular FormulaC50H48N6O12
Molecular Weight924.96 g/mol
Exact Mass924.33
IUPAC Name3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
SMILESCOc1cccc(/C=N/OCCO/N=C/c2ccc(/C=N/[C@H](c3ccccc3)[C@H](/N=C/c3ccc(/C=N/OCCO/N=C/c4cccc(OC)c4O)c(O)c3O)c3ccccc3)c(O)c2O)c1O
InChIInChI=1S/C50H48N6O12/c1-63-41-17-9-15-35(45(41)57)29-53-65-23-25-67-55-31-39-21-19-37(47(59)49(39)61)27-51-43(33-11-5-3-6-12-33)44(34-13-7-4-8-14-34)52-28-38-20-22-40(50(62)48(38)60)32-56-68-26-24-66-54-30-36-16-10-18-42(64-2)46(36)58/h3-22,27-32,43-44,57-62H,23-26H2,1-2H3/b51-27+,52-28+,53-29+,54-30+,55-31+,56-32+/t43-,44-/m1/s1
InChIKeyDASBUHRUDRIWQJ-JCFMODPRSA-N
XLogP7.76
TPSA250.92 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500924.96
LogP ≤ 57.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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'}

Analyze 3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]iminomethyl]-6-methoxyphenol
CID 136861229
methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135618382
3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
CID 139118549
2-methoxy-6-(methoxyiminomethyl)phenol
CID 530390
2-ethoxy-6-[(E)-2-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenol
CID 139177834
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
2-[4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butyliminomethyl]-6-methoxyphenol
CID 609617
2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol
CID 136879582
2-[(1-hydroxy-1,1-diphenylpropan-2-yl)iminomethyl]-6-methoxyphenol
CID 140610697
2-[(E)-hydroxyiminomethyl]-6-methoxyphenol
CID 135460299

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol (CID 177394773) is 3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]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/[C@H](c3ccccc3)[C@H](/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-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol?
The InChIKey is DASBUHRUDRIWQJ-JCFMODPRSA-N. The full InChI is InChI=1S/C50H48N6O12/c1-63-41-17-9-15-35(45(41)57)29-53-65-23-25-67-55-31-39-21-19-37(47(59)49(39)61)27-51-43(33-11-5-3-6-12-33)44(34-13-7-4-8-14-34)52-28-38-20-22-40(50(62)48(38)60)32-56-68-26-24-66-54-30-36-16-10-18-42(64-2)46(36)58/h3-22,27-32,43-44,57-62H,23-26H2,1-2H3/b51-27+,52-28+,53-29+,54-30+,55-31+,56-32+/t43-,44-/m1/s1.
What are the key properties of 3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol?
3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol has a molecular weight of 924.96 g/mol, XLogP of 7.76, 23 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol is sourced from PubChem (CID 177394773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).