dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride

C28H34Ca2O29 — CID 174933321

About dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride

dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride (PubChem CID 174933321) has the molecular formula C28H34Ca2O29 and a molecular weight of 914.71 g/mol. Its IUPAC name is dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride.

Molecular Properties

• Compound Name: dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
• PubChem CID: 174933321
• Molecular Formula: C28H34Ca2O29
• Molecular Weight: 914.71 g/mol
• Exact Mass: 914.04
• IUPAC Name: dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
• SMILES: O=C(O)CC(O)(CC(=O)OC(=O)CC(O)(CC(=O)OC(=O)CC(O)C(=O)OC(=O)CC(O)(CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
• InChI: InChI=1S/C28H30O29.2Ca.4H/c29-10(20(41)57-19(40)9-28(53,24(48)49)8-18(39)56-16(37)5-26(51,22(44)45)3-12(32)33)1-13(34)54-14(35)6-27(52,23(46)47)7-17(38)55-15(36)4-25(50,21(42)43)2-11(30)31;;;;;;/h10,29,50-53H,1-9H2,(H,30,31)(H,32,33)(H,42,43)(H,44,45)(H,46,47)(H,48,49);;;;;;/q;2*+2;4*-1
• InChIKey: UZDFIIREYLJLJE-UHFFFAOYSA-N
• XLogP: -6.74
• TPSA: 498.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.71
LogP ≤ 5	-6.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

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 dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?

The IUPAC name of dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride (CID 174933321) is dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride.

What is the SMILES notation for dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?

The canonical SMILES for dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride is O=C(O)CC(O)(CC(=O)OC(=O)CC(O)(CC(=O)OC(=O)CC(O)C(=O)OC(=O)CC(O)(CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].

What is the InChIKey of dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?

The InChIKey is UZDFIIREYLJLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O29.2Ca.4H/c29-10(20(41)57-19(40)9-28(53,24(48)49)8-18(39)56-16(37)5-26(51,22(44)45)3-12(32)33)1-13(34)54-14(35)6-27(52,23(46)47)7-17(38)55-15(36)4-25(50,21(42)43)2-11(30)31;;;;;;/h10,29,50-53H,1-9H2,(H,30,31)(H,32,33)(H,42,43)(H,44,45)(H,46,47)(H,48,49);;;;;;/q;2*+2;4*-1.

What are the key properties of dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?

dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride has a molecular weight of 914.71 g/mol, XLogP of -6.74, 23 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride is sourced from PubChem (CID 174933321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).