ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE)

C66H60AlO39 — CID 126957938

About ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE)

ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE) (PubChem CID 126957938) has the molecular formula C66H60AlO39 and a molecular weight of 1504.15 g/mol.

Molecular Properties

• Compound Name: ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE)
• PubChem CID: 126957938
• Molecular Formula: C66H60AlO39
• Molecular Weight: 1504.15 g/mol
• Exact Mass: 1503.25
• IUPAC Name: —
• SMILES: Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O.Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O.Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O.[Al]
• InChI: InChI=1S/3C22H20O13.Al/c3*1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21;/h3*2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34);/t3*7-,14-,19+,20-,21?;/m111./s1
• InChIKey: IMPUASOQEBWGSP-YDMAVXTISA-N
• XLogP: -3.96
• TPSA: 727.53 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 36
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.15
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE)?

The IUPAC name of ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE) (CID 126957938) is not available.

What is the SMILES notation for ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE)?

The canonical SMILES for ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE) is Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O.Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O.Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O.[Al].

What is the InChIKey of ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE)?

The InChIKey is IMPUASOQEBWGSP-YDMAVXTISA-N. The full InChI is InChI=1S/3C22H20O13.Al/c3*1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21;/h3*2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34);/t3*7-,14-,19+,20-,21?;/m111./s1.

What are the key properties of ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE)?

ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE) has a molecular weight of 1504.15 g/mol, XLogP of -3.96, 9 rotatable bonds, 27 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE) is sourced from PubChem (CID 126957938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).