2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid

C30H40O23 — CID 90348319

About 2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid

2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid (PubChem CID 90348319) has the molecular formula C30H40O23 and a molecular weight of 768.63 g/mol. Its IUPAC name is 2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid
• PubChem CID: 90348319
• Molecular Formula: C30H40O23
• Molecular Weight: 768.63 g/mol
• Exact Mass: 768.20
• IUPAC Name: 2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid
• SMILES: CC(OC(=O)C(C)OC(=O)C(C)OC(=O)CC(O)(CC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)O)C(=O)OC(C)C(=O)OC(C)C(=O)O)C(=O)O
• InChI: InChI=1S/C30H40O23/c1-11(21(33)34)48-26(41)16(6)51-24(39)14(4)46-19(31)9-30(45,29(44)53-18(8)28(43)50-13(3)23(37)38)10-20(32)47-15(5)25(40)52-17(7)27(42)49-12(2)22(35)36/h11-18,45H,9-10H2,1-8H3,(H,33,34)(H,35,36)(H,37,38)
• InChIKey: SNHBPBBQEAUUEP-UHFFFAOYSA-N
• XLogP: -1.79
• TPSA: 342.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.63
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid?

The IUPAC name of 2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid (CID 90348319) is 2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid.

What is the SMILES notation for 2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid?

The canonical SMILES for 2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid is CC(OC(=O)C(C)OC(=O)C(C)OC(=O)CC(O)(CC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)O)C(=O)OC(C)C(=O)OC(C)C(=O)O)C(=O)O.

What is the InChIKey of 2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid?

The InChIKey is SNHBPBBQEAUUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O23/c1-11(21(33)34)48-26(41)16(6)51-24(39)14(4)46-19(31)9-30(45,29(44)53-18(8)28(43)50-13(3)23(37)38)10-20(32)47-15(5)25(40)52-17(7)27(42)49-12(2)22(35)36/h11-18,45H,9-10H2,1-8H3,(H,33,34)(H,35,36)(H,37,38).

What are the key properties of 2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid?

2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid has a molecular weight of 768.63 g/mol, XLogP of -1.79, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid is sourced from PubChem (CID 90348319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).