2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid

C58H109N6O34P3 — CID 155621126

About 2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid

2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid (PubChem CID 155621126) has the molecular formula C58H109N6O34P3 and a molecular weight of 1527.44 g/mol. Its IUPAC name is 2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid
• PubChem CID: 155621126
• Molecular Formula: C58H109N6O34P3
• Molecular Weight: 1527.44 g/mol
• Exact Mass: 1526.62
• IUPAC Name: 2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid
• SMILES: CC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CCP(=O)(O)O)C(O)C(O)C1O)(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CCP(=O)(O)O)C(O)C(O)C1O)COCCC(=O)NCCCNC(=O)CCCCOC1OC(COP(=O)(O)O)C(O)C(O)C1O
• InChI: InChI=1S/C58H109N6O34P3/c1-58(34-89-28-14-43(68)62-22-8-19-59-40(65)11-2-5-25-92-55-52(77)49(74)46(71)37(96-55)17-31-99(80,81)82,35-90-29-15-44(69)63-23-9-20-60-41(66)12-3-6-26-93-56-53(78)50(75)47(72)38(97-56)18-32-100(83,84)85)36-91-30-16-45(70)64-24-10-21-61-42(67)13-4-7-27-94-57-54(79)51(76)48(73)39(98-57)33-95-101(86,87)88/h37-39,46-57,71-79H,2-36H2,1H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)(H,64,70)(H2,80,81,82)(H2,83,84,85)(H2,86,87,88)
• InChIKey: HDYUAHNYBFLDQE-UHFFFAOYSA-N
• XLogP: -5.69
• TPSA: 621.56 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 28
• Rotatable Bonds: 54
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.44
LogP ≤ 5	-5.69
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid?

The IUPAC name of 2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid (CID 155621126) is 2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid?

The canonical SMILES for 2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid is CC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CCP(=O)(O)O)C(O)C(O)C1O)(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CCP(=O)(O)O)C(O)C(O)C1O)COCCC(=O)NCCCNC(=O)CCCCOC1OC(COP(=O)(O)O)C(O)C(O)C1O.

What is the InChIKey of 2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid?

The InChIKey is HDYUAHNYBFLDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H109N6O34P3/c1-58(34-89-28-14-43(68)62-22-8-19-59-40(65)11-2-5-25-92-55-52(77)49(74)46(71)37(96-55)17-31-99(80,81)82,35-90-29-15-44(69)63-23-9-20-60-41(66)12-3-6-26-93-56-53(78)50(75)47(72)38(97-56)18-32-100(83,84)85)36-91-30-16-45(70)64-24-10-21-61-42(67)13-4-7-27-94-57-54(79)51(76)48(73)39(98-57)33-95-101(86,87)88/h37-39,46-57,71-79H,2-36H2,1H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)(H,64,70)(H2,80,81,82)(H2,83,84,85)(H2,86,87,88).

What are the key properties of 2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid?

2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid has a molecular weight of 1527.44 g/mol, XLogP of -5.69, 54 rotatable bonds, 21 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 155621126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).