2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid

C28H30O30 — CID 174491030

About 2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid

2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 174491030) has the molecular formula C28H30O30 and a molecular weight of 846.52 g/mol. Its IUPAC name is 2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 174491030
• Molecular Formula: C28H30O30
• Molecular Weight: 846.52 g/mol
• Exact Mass: 846.08
• IUPAC Name: 2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid
• SMILES: O=C(O)CC(CC(=O)O)(OC(=O)CC(O)(CC(=O)OC(=O)C(O)C(O)C(=O)OC(=O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C28H30O30/c29-9(30)1-27(23(49)50,2-10(31)32)57-15(39)7-25(53,21(45)46)5-13(37)55-19(43)17(41)18(42)20(44)56-14(38)6-26(54,22(47)48)8-16(40)58-28(24(51)52,3-11(33)34)4-12(35)36/h17-18,41-42,53-54H,1-8H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,45,46)(H,47,48)(H,49,50)(H,51,52)
• InChIKey: JADVZUMPVQWNBR-UHFFFAOYSA-N
• XLogP: -6.33
• TPSA: 518.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.52
LogP ≤ 5	-6.33
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid (CID 174491030) is 2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(OC(=O)CC(O)(CC(=O)OC(=O)C(O)C(O)C(=O)OC(=O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid?

The InChIKey is JADVZUMPVQWNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O30/c29-9(30)1-27(23(49)50,2-10(31)32)57-15(39)7-25(53,21(45)46)5-13(37)55-19(43)17(41)18(42)20(44)56-14(38)6-26(54,22(47)48)8-16(40)58-28(24(51)52,3-11(33)34)4-12(35)36/h17-18,41-42,53-54H,1-8H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,45,46)(H,47,48)(H,49,50)(H,51,52).

What are the key properties of 2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid?

2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 846.52 g/mol, XLogP of -6.33, 25 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174491030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).