8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide

C63H116N7O25P — CID 158213014

About 8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide

8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide (PubChem CID 158213014) has the molecular formula C63H116N7O25P and a molecular weight of 1402.62 g/mol. Its IUPAC name is 8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide.

Molecular Properties

• Compound Name: 8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide
• PubChem CID: 158213014
• Molecular Formula: C63H116N7O25P
• Molecular Weight: 1402.62 g/mol
• Exact Mass: 1401.78
• IUPAC Name: 8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide
• SMILES: CC(=O)NC1[C@H](OCCCCCCCC(=O)NCCCN(CCCCN(CCCNC(=O)CCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(=O)C(O)COP(C)(C)=O)C(=O)CCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C63H116N7O25P/c1-41(74)66-51-57(84)54(81)45(37-71)93-61(51)89-34-20-12-6-9-15-25-48(78)64-28-23-32-69(50(80)27-17-11-8-14-22-36-91-63-53(68-43(3)76)59(86)56(83)47(39-73)95-63)30-18-19-31-70(60(87)44(77)40-92-96(4,5)88)33-24-29-65-49(79)26-16-10-7-13-21-35-90-62-52(67-42(2)75)58(85)55(82)46(38-72)94-62/h44-47,51-59,61-63,71-73,77,81-86H,6-40H2,1-5H3,(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,68,76)/t44?,45?,46?,47?,51?,52?,53?,54-,55-,56-,57+,58+,59+,61+,62+,63+/m0/s1
• InChIKey: HJMLNIABECCOFB-OAMDCRNWSA-N
• XLogP: -1.75
• TPSA: 470.10 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 50
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.62
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

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 8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide?

The IUPAC name of 8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide (CID 158213014) is 8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide.

What is the SMILES notation for 8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide?

The canonical SMILES for 8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide is CC(=O)NC1[C@H](OCCCCCCCC(=O)NCCCN(CCCCN(CCCNC(=O)CCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(=O)C(O)COP(C)(C)=O)C(=O)CCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.

What is the InChIKey of 8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide?

The InChIKey is HJMLNIABECCOFB-OAMDCRNWSA-N. The full InChI is InChI=1S/C63H116N7O25P/c1-41(74)66-51-57(84)54(81)45(37-71)93-61(51)89-34-20-12-6-9-15-25-48(78)64-28-23-32-69(50(80)27-17-11-8-14-22-36-91-63-53(68-43(3)76)59(86)56(83)47(39-73)95-63)30-18-19-31-70(60(87)44(77)40-92-96(4,5)88)33-24-29-65-49(79)26-16-10-7-13-21-35-90-62-52(67-42(2)75)58(85)55(82)46(38-72)94-62/h44-47,51-59,61-63,71-73,77,81-86H,6-40H2,1-5H3,(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,68,76)/t44?,45?,46?,47?,51?,52?,53?,54-,55-,56-,57+,58+,59+,61+,62+,63+/m0/s1.

What are the key properties of 8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide?

8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide has a molecular weight of 1402.62 g/mol, XLogP of -1.75, 50 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide is sourced from PubChem (CID 158213014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).