[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate

C68H123N6O37P3 — CID 121465117

About [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate

[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate (PubChem CID 121465117) has the molecular formula C68H123N6O37P3 and a molecular weight of 1709.66 g/mol. Its IUPAC name is [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate.

Molecular Properties

• Compound Name: [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate
• PubChem CID: 121465117
• Molecular Formula: C68H123N6O37P3
• Molecular Weight: 1709.66 g/mol
• Exact Mass: 1708.71
• IUPAC Name: [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate
• SMILES: CC(=O)NC1C(OCCCCC(=O)N2CCC(OP(=O)(O)OCCCOCC(CO)(COCCCOP(=O)(O)OC3CCN(C(=O)CCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)CC3)COCCCOP(=O)(O)OC3CCN(C(=O)CCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)CC3)CC2)OC(CO)C(O)C1O
• InChI: InChI=1S/C68H123N6O37P3/c1-44(79)69-56-62(88)59(85)50(37-75)106-65(56)100-31-7-4-13-53(82)72-22-16-47(17-23-72)109-112(91,92)103-34-10-28-97-41-68(40-78,42-98-29-11-35-104-113(93,94)110-48-18-24-73(25-19-48)54(83)14-5-8-32-101-66-57(70-45(2)80)63(89)60(86)51(38-76)107-66)43-99-30-12-36-105-114(95,96)111-49-20-26-74(27-21-49)55(84)15-6-9-33-102-67-58(71-46(3)81)64(90)61(87)52(39-77)108-67/h47-52,56-67,75-78,85-90H,4-43H2,1-3H3,(H,69,79)(H,70,80)(H,71,81)(H,91,92)(H,93,94)(H,95,96)
• InChIKey: WEKRVRIVRZLARJ-UHFFFAOYSA-N
• XLogP: -3.05
• TPSA: 600.88 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 52
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.66
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

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 [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate?

The IUPAC name of [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate (CID 121465117) is [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate.

What is the SMILES notation for [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate?

The canonical SMILES for [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate is CC(=O)NC1C(OCCCCC(=O)N2CCC(OP(=O)(O)OCCCOCC(CO)(COCCCOP(=O)(O)OC3CCN(C(=O)CCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)CC3)COCCCOP(=O)(O)OC3CCN(C(=O)CCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)CC3)CC2)OC(CO)C(O)C1O.

What is the InChIKey of [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate?

The InChIKey is WEKRVRIVRZLARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H123N6O37P3/c1-44(79)69-56-62(88)59(85)50(37-75)106-65(56)100-31-7-4-13-53(82)72-22-16-47(17-23-72)109-112(91,92)103-34-10-28-97-41-68(40-78,42-98-29-11-35-104-113(93,94)110-48-18-24-73(25-19-48)54(83)14-5-8-32-101-66-57(70-45(2)80)63(89)60(86)51(38-76)107-66)43-99-30-12-36-105-114(95,96)111-49-20-26-74(27-21-49)55(84)15-6-9-33-102-67-58(71-46(3)81)64(90)61(87)52(39-77)108-67/h47-52,56-67,75-78,85-90H,4-43H2,1-3H3,(H,69,79)(H,70,80)(H,71,81)(H,91,92)(H,93,94)(H,95,96).

What are the key properties of [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate?

[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate has a molecular weight of 1709.66 g/mol, XLogP of -3.05, 52 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate is sourced from PubChem (CID 121465117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).