6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid

C28H55NO13 — CID 167299643

About 6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid

6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid (PubChem CID 167299643) has the molecular formula C28H55NO13 and a molecular weight of 613.74 g/mol. Its IUPAC name is 6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid.

Molecular Properties

• Compound Name: 6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid
• PubChem CID: 167299643
• Molecular Formula: C28H55NO13
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.37
• IUPAC Name: 6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid
• SMILES: CCCC(O)C(O)CN(CCOCCOCCOCCOCCOCCOCCC(C)=O)CC(O)C(O)CCC(=O)O
• InChI: InChI=1S/C28H55NO13/c1-3-4-24(31)26(33)21-29(22-27(34)25(32)5-6-28(35)36)8-10-38-12-14-40-16-18-42-20-19-41-17-15-39-13-11-37-9-7-23(2)30/h24-27,31-34H,3-22H2,1-2H3,(H,35,36)
• InChIKey: FAFMWFXDOUYZRP-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 193.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid?

The IUPAC name of 6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid (CID 167299643) is 6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid.

What is the SMILES notation for 6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid?

The canonical SMILES for 6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid is CCCC(O)C(O)CN(CCOCCOCCOCCOCCOCCOCCC(C)=O)CC(O)C(O)CCC(=O)O.

What is the InChIKey of 6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid?

The InChIKey is FAFMWFXDOUYZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO13/c1-3-4-24(31)26(33)21-29(22-27(34)25(32)5-6-28(35)36)8-10-38-12-14-40-16-18-42-20-19-41-17-15-39-13-11-37-9-7-23(2)30/h24-27,31-34H,3-22H2,1-2H3,(H,35,36).

What are the key properties of 6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid?

6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid has a molecular weight of 613.74 g/mol, XLogP of -0.52, 32 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid is sourced from PubChem (CID 167299643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).