4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide

C47H90N6O17 — CID 122503759

About 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide

4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide (PubChem CID 122503759) has the molecular formula C47H90N6O17 and a molecular weight of 1011.26 g/mol. Its IUPAC name is 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide.

Molecular Properties

• Compound Name: 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide
• PubChem CID: 122503759
• Molecular Formula: C47H90N6O17
• Molecular Weight: 1011.26 g/mol
• Exact Mass: 1010.64
• IUPAC Name: 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide
• SMILES: CC(=O)NC1C(OCCCC(=O)NCCCCCCNOCCCC(C)(CCCO)CCCONCCCCCCNC(=O)CCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C47H90N6O17/c1-33(57)52-39-43(63)41(61)35(31-55)69-45(39)65-27-12-17-37(59)48-22-8-4-6-10-24-50-67-29-15-20-47(3,19-14-26-54)21-16-30-68-51-25-11-7-5-9-23-49-38(60)18-13-28-66-46-40(53-34(2)58)44(64)42(62)36(32-56)70-46/h35-36,39-46,50-51,54-56,61-64H,4-32H2,1-3H3,(H,48,59)(H,49,60)(H,52,57)(H,53,58)
• InChIKey: VKGQVHQMFUJKIJ-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 337.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.26
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide?

The IUPAC name of 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide (CID 122503759) is 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide.

What is the SMILES notation for 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide?

The canonical SMILES for 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide is CC(=O)NC1C(OCCCC(=O)NCCCCCCNOCCCC(C)(CCCO)CCCONCCCCCCNC(=O)CCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide?

The InChIKey is VKGQVHQMFUJKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90N6O17/c1-33(57)52-39-43(63)41(61)35(31-55)69-45(39)65-27-12-17-37(59)48-22-8-4-6-10-24-50-67-29-15-20-47(3,19-14-26-54)21-16-30-68-51-25-11-7-5-9-23-49-38(60)18-13-28-66-46-40(53-34(2)58)44(64)42(62)36(32-56)70-46/h35-36,39-46,50-51,54-56,61-64H,4-32H2,1-3H3,(H,48,59)(H,49,60)(H,52,57)(H,53,58).

What are the key properties of 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide?

4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide has a molecular weight of 1011.26 g/mol, XLogP of -0.80, 41 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide is sourced from PubChem (CID 122503759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).