N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide

C61H117NO19 — CID 100982964

About N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 100982964) has the molecular formula C61H117NO19 and a molecular weight of 1168.59 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
• PubChem CID: 100982964
• Molecular Formula: C61H117NO19
• Molecular Weight: 1168.59 g/mol
• Exact Mass: 1167.82
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
• SMILES: CCCCCCCCCCCCCCCCOC[C@@H](CCCOCCOCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H117NO19/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-74-44-47(75-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)34-33-36-72-38-39-73-40-41-76-59-50(62-46(4)65)58(81-60-55(70)53(68)51(66)45(3)77-60)57(49(43-64)79-59)80-61-56(71)54(69)52(67)48(42-63)78-61/h45,47-61,63-64,66-71H,5-44H2,1-4H3,(H,62,65)/t45-,47+,48+,49+,50+,51+,52-,53+,54-,55-,56+,57+,58+,59+,60-,61-/m0/s1
• InChIKey: LWPDTKBOZUWOBL-COONRASBSA-N
• XLogP: 6.80
• TPSA: 283.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 51
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1168.59
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide (CID 100982964) is N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide is CCCCCCCCCCCCCCCCOC[C@@H](CCCOCCOCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

The InChIKey is LWPDTKBOZUWOBL-COONRASBSA-N. The full InChI is InChI=1S/C61H117NO19/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-74-44-47(75-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)34-33-36-72-38-39-73-40-41-76-59-50(62-46(4)65)58(81-60-55(70)53(68)51(66)45(3)77-60)57(49(43-64)79-59)80-61-56(71)54(69)52(67)48(42-63)78-61/h45,47-61,63-64,66-71H,5-44H2,1-4H3,(H,62,65)/t45-,47+,48+,49+,50+,51+,52-,53+,54-,55-,56+,57+,58+,59+,60-,61-/m0/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 1168.59 g/mol, XLogP of 6.80, 51 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 100982964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).