6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol

C48H30O15 — CID 170281254

About 6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol

6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol (PubChem CID 170281254) has the molecular formula C48H30O15 and a molecular weight of 846.75 g/mol. Its IUPAC name is 6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 170281254
• Molecular Formula: C48H30O15
• Molecular Weight: 846.75 g/mol
• Exact Mass: 846.16
• IUPAC Name: 6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(-c2c(O)c(O)c(O)c(O)c2-c2c3ccccc3c(-c3ccc4oc5c6ccccc6c(-c6c(O)c(O)c(O)c(O)c6O)cc5c4c3)c3ccccc23)c(O)c1O
• InChI: InChI=1S/C48H30O15/c49-34-30(35(50)41(56)46(61)40(34)55)25-16-26-24-15-17(13-14-27(24)63-48(26)23-12-6-1-7-18(23)25)28-19-8-2-4-10-21(19)29(22-11-5-3-9-20(22)28)31-32(37(52)43(58)42(57)36(31)51)33-38(53)44(59)47(62)45(60)39(33)54/h1-16,49-62H
• InChIKey: SEGPZFXCGGUZHU-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 296.36 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	846.75
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol (CID 170281254) is 6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2c(O)c(O)c(O)c(O)c2-c2c3ccccc3c(-c3ccc4oc5c6ccccc6c(-c6c(O)c(O)c(O)c(O)c6O)cc5c4c3)c3ccccc23)c(O)c1O.

What is the InChIKey of 6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is SEGPZFXCGGUZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O15/c49-34-30(35(50)41(56)46(61)40(34)55)25-16-26-24-15-17(13-14-27(24)63-48(26)23-12-6-1-7-18(23)25)28-19-8-2-4-10-21(19)29(22-11-5-3-9-20(22)28)31-32(37(52)43(58)42(57)36(31)51)33-38(53)44(59)47(62)45(60)39(33)54/h1-16,49-62H.

What are the key properties of 6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol?

6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 846.75 g/mol, XLogP of 9.59, 4 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 170281254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).