2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid

C39H63N3O22 — CID 171563715

About 2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid

2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid (PubChem CID 171563715) has the molecular formula C39H63N3O22 and a molecular weight of 925.93 g/mol. Its IUPAC name is 2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid
• PubChem CID: 171563715
• Molecular Formula: C39H63N3O22
• Molecular Weight: 925.93 g/mol
• Exact Mass: 925.39
• IUPAC Name: 2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCONCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)CC(=O)NCCCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C39H63N3O22/c43-17-22-28(49)31(52)33(54)37(61-22)59-20-24-30(51)36(64-39-34(55)32(53)29(50)23(18-44)62-39)35(56)38(63-24)57-13-11-41-60-14-12-42(16-26(46)47)15-25(45)40-10-6-2-5-9-27(48)58-19-21-7-3-1-4-8-21/h1,3-4,7-8,22-24,28-39,41,43-44,49-56H,2,5-6,9-20H2,(H,40,45)(H,46,47)/t22-,23-,24-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39-/m1/s1
• InChIKey: YTMJTIPPNLDINY-LZYBZENKSA-N
• XLogP: -6.22
• TPSA: 374.88 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.93
LogP ≤ 5	-6.22
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

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 2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid (CID 171563715) is 2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCONCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)CC(=O)NCCCCCC(=O)OCc1ccccc1.

What is the InChIKey of 2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid?

The InChIKey is YTMJTIPPNLDINY-LZYBZENKSA-N. The full InChI is InChI=1S/C39H63N3O22/c43-17-22-28(49)31(52)33(54)37(61-22)59-20-24-30(51)36(64-39-34(55)32(53)29(50)23(18-44)62-39)35(56)38(63-24)57-13-11-41-60-14-12-42(16-26(46)47)15-25(45)40-10-6-2-5-9-27(48)58-19-21-7-3-1-4-8-21/h1,3-4,7-8,22-24,28-39,41,43-44,49-56H,2,5-6,9-20H2,(H,40,45)(H,46,47)/t22-,23-,24-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39-/m1/s1.

What are the key properties of 2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid?

2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid has a molecular weight of 925.93 g/mol, XLogP of -6.22, 27 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]oxyethyl-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 171563715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).