N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide

C42H63F3N2O27 — CID 10701365

About N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide

N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 10701365) has the molecular formula C42H63F3N2O27 and a molecular weight of 1084.95 g/mol. Its IUPAC name is N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 10701365
• Molecular Formula: C42H63F3N2O27
• Molecular Weight: 1084.95 g/mol
• Exact Mass: 1084.36
• IUPAC Name: N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide
• SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](OCCc4ccc(NC(=O)C(F)(F)F)cc4)O[C@@H]3CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C42H63F3N2O27/c1-13(52)46-21-26(57)22(53)16(8-48)67-36(21)74-35-29(60)25(56)19(11-51)70-40(35)72-33-20(12-66-37-30(61)27(58)23(54)17(9-49)68-37)71-38(32(63)34(33)73-39-31(62)28(59)24(55)18(10-50)69-39)65-7-6-14-2-4-15(5-3-14)47-41(64)42(43,44)45/h2-5,16-40,48-51,53-63H,6-12H2,1H3,(H,46,52)(H,47,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+/m1/s1
• InChIKey: HYPKACFMFLJVEN-VRESGXDUSA-N
• XLogP: -9.01
• TPSA: 453.95 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.95
LogP ≤ 5	-9.01
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide (CID 10701365) is N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide is CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](OCCc4ccc(NC(=O)C(F)(F)F)cc4)O[C@@H]3CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide?

The InChIKey is HYPKACFMFLJVEN-VRESGXDUSA-N. The full InChI is InChI=1S/C42H63F3N2O27/c1-13(52)46-21-26(57)22(53)16(8-48)67-36(21)74-35-29(60)25(56)19(11-51)70-40(35)72-33-20(12-66-37-30(61)27(58)23(54)17(9-49)68-37)71-38(32(63)34(33)73-39-31(62)28(59)24(55)18(10-50)69-39)65-7-6-14-2-4-15(5-3-14)47-41(64)42(43,44)45/h2-5,16-40,48-51,53-63H,6-12H2,1H3,(H,46,52)(H,47,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+/m1/s1.

What are the key properties of N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide?

N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 1084.95 g/mol, XLogP of -9.01, 19 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10701365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).