9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid

C44H38O23 — CID 162938008

About 9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid

9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid (PubChem CID 162938008) has the molecular formula C44H38O23 and a molecular weight of 934.76 g/mol. Its IUPAC name is 9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid.

Molecular Properties

• Compound Name: 9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
• PubChem CID: 162938008
• Molecular Formula: C44H38O23
• Molecular Weight: 934.76 g/mol
• Exact Mass: 934.18
• IUPAC Name: 9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
• SMILES: O=C(O)C(=O)Oc1cc(C(=O)O)cc2c1C(=O)c1c(OC3OC(CO)C(O)C(O)C3O)cccc1C2C1c2cc(C(=O)O)cc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21
• InChI: InChI=1S/C44H38O23/c45-11-23-31(48)35(52)37(54)43(66-23)64-20-5-1-3-15-25(17-7-13(39(56)57)9-19(47)27(17)33(50)28(15)20)26-16-4-2-6-21(65-44-38(55)36(53)32(49)24(12-46)67-44)29(16)34(51)30-18(26)8-14(40(58)59)10-22(30)63-42(62)41(60)61/h1-10,23-26,31-32,35-38,43-49,52-55H,11-12H2,(H,56,57)(H,58,59)(H,60,61)
• InChIKey: QWCCDIODPWGGQT-UHFFFAOYSA-N
• XLogP: -1.81
• TPSA: 391.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.76
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid?

The IUPAC name of 9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid (CID 162938008) is 9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid.

What is the SMILES notation for 9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid?

The canonical SMILES for 9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid is O=C(O)C(=O)Oc1cc(C(=O)O)cc2c1C(=O)c1c(OC3OC(CO)C(O)C(O)C3O)cccc1C2C1c2cc(C(=O)O)cc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21.

What is the InChIKey of 9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid?

The InChIKey is QWCCDIODPWGGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38O23/c45-11-23-31(48)35(52)37(54)43(66-23)64-20-5-1-3-15-25(17-7-13(39(56)57)9-19(47)27(17)33(50)28(15)20)26-16-4-2-6-21(65-44-38(55)36(53)32(49)24(12-46)67-44)29(16)34(51)30-18(26)8-14(40(58)59)10-22(30)63-42(62)41(60)61/h1-10,23-26,31-32,35-38,43-49,52-55H,11-12H2,(H,56,57)(H,58,59)(H,60,61).

What are the key properties of 9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid?

9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid has a molecular weight of 934.76 g/mol, XLogP of -1.81, 10 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid is sourced from PubChem (CID 162938008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).