3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde

C38H38O11 — CID 57397545

IUPAC3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
SMILESCC(C)CC(=O)c1c(O)c(C=O)c(O)c(C(OCc2ccc(-c3ccccc3)cc2)c2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)c1O
InChIInChI=1S/C38H38O11/c1-19(2)14-26(41)28-32(43)24(16-39)34(45)30(36(28)47)38(49-18-21-10-12-23(13-11-21)22-8-6-5-7-9-22)31-35(46)25(17-40)33(44)29(37(31)48)27(42)15-20(3)4/h5-13,16-17,19-20,38,43-48H,14-15,18H2,1-4H3
InChIKeyXWYKQKPKAIUTNN-UHFFFAOYSA-N
MW670.71 g/mol
LogP6.98
Rot. Bonds14

About 3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde

3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde (PubChem CID 57397545) has the molecular formula C38H38O11 and a molecular weight of 670.71 g/mol. Its IUPAC name is 3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde.

Molecular Properties

Compound Name3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
PubChem CID57397545
Molecular FormulaC38H38O11
Molecular Weight670.71 g/mol
Exact Mass670.24
IUPAC Name3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
SMILESCC(C)CC(=O)c1c(O)c(C=O)c(O)c(C(OCc2ccc(-c3ccccc3)cc2)c2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)c1O
InChIInChI=1S/C38H38O11/c1-19(2)14-26(41)28-32(43)24(16-39)34(45)30(36(28)47)38(49-18-21-10-12-23(13-11-21)22-8-6-5-7-9-22)31-35(46)25(17-40)33(44)29(37(31)48)27(42)15-20(3)4/h5-13,16-17,19-20,38,43-48H,14-15,18H2,1-4H3
InChIKeyXWYKQKPKAIUTNN-UHFFFAOYSA-N
XLogP6.98
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500670.71
LogP ≤ 56.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde?
The IUPAC name of 3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde (CID 57397545) is 3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde.
What is the SMILES notation for 3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde?
The canonical SMILES for 3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde is CC(C)CC(=O)c1c(O)c(C=O)c(O)c(C(OCc2ccc(-c3ccccc3)cc2)c2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)c1O.
What is the InChIKey of 3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde?
The InChIKey is XWYKQKPKAIUTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O11/c1-19(2)14-26(41)28-32(43)24(16-39)34(45)30(36(28)47)38(49-18-21-10-12-23(13-11-21)22-8-6-5-7-9-22)31-35(46)25(17-40)33(44)29(37(31)48)27(42)15-20(3)4/h5-13,16-17,19-20,38,43-48H,14-15,18H2,1-4H3.
What are the key properties of 3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde?
3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde has a molecular weight of 670.71 g/mol, XLogP of 6.98, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde is sourced from PubChem (CID 57397545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).