benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

C60H85F6N3O33 — CID 171129358

About benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (PubChem CID 171129358) has the molecular formula C60H85F6N3O33 and a molecular weight of 1490.32 g/mol. Its IUPAC name is benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
• PubChem CID: 171129358
• Molecular Formula: C60H85F6N3O33
• Molecular Weight: 1490.32 g/mol
• Exact Mass: 1489.50
• IUPAC Name: benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
• SMILES: O=C(OCc1ccccc1)N(CCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C(F)(F)F)[C@H]4O)[C@H](O)[C@H]3NC(=O)C(F)(F)F)[C@H]2O)[C@H](O)[C@H]1O)Cc1ccccc1
• InChI: InChI=1S/C60H85F6N3O33/c61-59(62,63)56(87)67-32-37(79)45(98-53-41(83)39(81)34(76)26(17-70)92-53)29(20-73)95-50(32)101-48-35(77)27(18-71)93-54(43(48)85)99-46-30(21-74)96-51(33(38(46)80)68-57(88)60(64,65)66)102-49-36(78)28(19-72)94-55(44(49)86)100-47-31(22-75)97-52(42(84)40(47)82)90-15-9-3-8-14-69(16-24-10-4-1-5-11-24)58(89)91-23-25-12-6-2-7-13-25/h1-2,4-7,10-13,26-55,70-86H,3,8-9,14-23H2,(H,67,87)(H,68,88)/t26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53+,54+,55+/m1/s1
• InChIKey: SSQKVBLSUBQWQJ-OCBOJCTKSA-N
• XLogP: -7.69
• TPSA: 542.41 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.32
LogP ≤ 5	-7.69
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The IUPAC name of benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (CID 171129358) is benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.

What is the SMILES notation for benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The canonical SMILES for benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is O=C(OCc1ccccc1)N(CCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C(F)(F)F)[C@H]4O)[C@H](O)[C@H]3NC(=O)C(F)(F)F)[C@H]2O)[C@H](O)[C@H]1O)Cc1ccccc1.

What is the InChIKey of benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The InChIKey is SSQKVBLSUBQWQJ-OCBOJCTKSA-N. The full InChI is InChI=1S/C60H85F6N3O33/c61-59(62,63)56(87)67-32-37(79)45(98-53-41(83)39(81)34(76)26(17-70)92-53)29(20-73)95-50(32)101-48-35(77)27(18-71)93-54(43(48)85)99-46-30(21-74)96-51(33(38(46)80)68-57(88)60(64,65)66)102-49-36(78)28(19-72)94-55(44(49)86)100-47-31(22-75)97-52(42(84)40(47)82)90-15-9-3-8-14-69(16-24-10-4-1-5-11-24)58(89)91-23-25-12-6-2-7-13-25/h1-2,4-7,10-13,26-55,70-86H,3,8-9,14-23H2,(H,67,87)(H,68,88)/t26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53+,54+,55+/m1/s1.

What are the key properties of benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate has a molecular weight of 1490.32 g/mol, XLogP of -7.69, 29 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 171129358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).