[6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate

C61H112N8O32P- — CID 171052964

About [6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate

[6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate (PubChem CID 171052964) has the molecular formula C61H112N8O32P- and a molecular weight of 1500.56 g/mol. Its IUPAC name is [6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate.

Molecular Properties

• Compound Name: [6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate
• PubChem CID: 171052964
• Molecular Formula: C61H112N8O32P-
• Molecular Weight: 1500.56 g/mol
• Exact Mass: 1499.71
• IUPAC Name: [6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate
• SMILES: CC(=O)NC1C(OCCOCCOCCNC(=O)CN(CCCN(CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCCCOP(=O)([O-])OC(C)(C)C)CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C61H113N8O32P/c1-39(73)65-49-55(83)52(80)42(36-70)98-58(49)94-30-27-91-24-21-88-18-12-62-45(76)33-68(34-46(77)63-13-19-89-22-25-92-28-31-95-59-50(66-40(2)74)56(84)53(81)43(37-71)99-59)15-10-16-69(48(79)11-8-7-9-17-97-102(86,87)101-61(4,5)6)35-47(78)64-14-20-90-23-26-93-29-32-96-60-51(67-41(3)75)57(85)54(82)44(38-72)100-60/h42-44,49-60,70-72,80-85H,7-38H2,1-6H3,(H,62,76)(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,67,75)(H,86,87)/p-1
• InChIKey: YYZSIGIQTRPFAS-UHFFFAOYSA-M
• XLogP: -8.30
• TPSA: 549.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 54
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.56
LogP ≤ 5	-8.30
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

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 [6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate?

The IUPAC name of [6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate (CID 171052964) is [6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate.

What is the SMILES notation for [6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate?

The canonical SMILES for [6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate is CC(=O)NC1C(OCCOCCOCCNC(=O)CN(CCCN(CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCCCOP(=O)([O-])OC(C)(C)C)CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of [6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate?

The InChIKey is YYZSIGIQTRPFAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C61H113N8O32P/c1-39(73)65-49-55(83)52(80)42(36-70)98-58(49)94-30-27-91-24-21-88-18-12-62-45(76)33-68(34-46(77)63-13-19-89-22-25-92-28-31-95-59-50(66-40(2)74)56(84)53(81)43(37-71)99-59)15-10-16-69(48(79)11-8-7-9-17-97-102(86,87)101-61(4,5)6)35-47(78)64-14-20-90-23-26-93-29-32-96-60-51(67-41(3)75)57(85)54(82)44(38-72)100-60/h42-44,49-60,70-72,80-85H,7-38H2,1-6H3,(H,62,76)(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,67,75)(H,86,87)/p-1.

What are the key properties of [6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate?

[6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate has a molecular weight of 1500.56 g/mol, XLogP of -8.30, 54 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]amino]-6-oxohexyl] tert-butyl phosphate is sourced from PubChem (CID 171052964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).