6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol

C37H26O10 — CID 163601335

About 6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol

6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol (PubChem CID 163601335) has the molecular formula C37H26O10 and a molecular weight of 630.60 g/mol. Its IUPAC name is 6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 163601335
• Molecular Formula: C37H26O10
• Molecular Weight: 630.60 g/mol
• Exact Mass: 630.15
• IUPAC Name: 6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
• SMILES: OCc1c(O)c(O)c(O)c(O)c1-c1cc(-c2c3ccccc3c(-c3c(O)c(O)c(O)c(O)c3O)c3ccccc23)c2ccccc2c1
• InChI: InChI=1S/C37H26O10/c38-15-24-25(30(40)34(44)33(43)29(24)39)17-13-16-7-1-2-8-18(16)23(14-17)26-19-9-3-5-11-21(19)27(22-12-6-4-10-20(22)26)28-31(41)35(45)37(47)36(46)32(28)42/h1-14,38-47H,15H2
• InChIKey: GXXGULZGFHBTQG-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 202.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol (CID 163601335) is 6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol is OCc1c(O)c(O)c(O)c(O)c1-c1cc(-c2c3ccccc3c(-c3c(O)c(O)c(O)c(O)c3O)c3ccccc23)c2ccccc2c1.

What is the InChIKey of 6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is GXXGULZGFHBTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26O10/c38-15-24-25(30(40)34(44)33(43)29(24)39)17-13-16-7-1-2-8-18(16)23(14-17)26-19-9-3-5-11-21(19)27(22-12-6-4-10-20(22)26)28-31(41)35(45)37(47)36(46)32(28)42/h1-14,38-47H,15H2.

What are the key properties of 6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?

6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 630.60 g/mol, XLogP of 6.99, 4 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10-[3-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl]naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 163601335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).