calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate)

C42H34CaO22 — CID 146156489

About calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate)

calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate) (PubChem CID 146156489) has the molecular formula C42H34CaO22 and a molecular weight of 930.79 g/mol. Its IUPAC name is calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate).

Molecular Properties

• Compound Name: calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate)
• PubChem CID: 146156489
• Molecular Formula: C42H34CaO22
• Molecular Weight: 930.79 g/mol
• Exact Mass: 930.12
• IUPAC Name: calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate)
• SMILES: O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O.O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O.[Ca+2]
• InChI: InChI=1S/2C21H18O11.Ca/c2*22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23;/h2*1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30);/q;;+2/p-2
• InChIKey: AZVJESIQTIROTM-UHFFFAOYSA-L
• XLogP: -4.96
• TPSA: 387.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.79
LogP ≤ 5	-4.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate)?

The IUPAC name of calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate) (CID 146156489) is calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate).

What is the SMILES notation for calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate)?

The canonical SMILES for calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate) is O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O.O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O.[Ca+2].

What is the InChIKey of calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate)?

The InChIKey is AZVJESIQTIROTM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H18O11.Ca/c2*22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23;/h2*1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30);/q;;+2/p-2.

What are the key properties of calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate)?

calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate) has a molecular weight of 930.79 g/mol, XLogP of -4.96, 8 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate) is sourced from PubChem (CID 146156489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).