methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate

C39H58F3NO25 — CID 100934606

About methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate

methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate (PubChem CID 100934606) has the molecular formula C39H58F3NO25 and a molecular weight of 997.87 g/mol. Its IUPAC name is methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate
• PubChem CID: 100934606
• Molecular Formula: C39H58F3NO25
• Molecular Weight: 997.87 g/mol
• Exact Mass: 997.33
• IUPAC Name: methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(OCCc2ccc(NC(=O)C(F)(F)F)cc2)C[C@@H](O)[C@@H]([C@H]2O[C@H]([C@@H](O)CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]([C@H](O)CO)O1
• InChI: InChI=1S/C39H58F3NO25/c1-61-37(60)38(62-7-6-13-2-4-14(5-3-13)43-36(59)39(40,41)42)8-15(48)20(28(68-38)16(49)9-44)31-27(58)32(66-35-26(57)23(54)24(55)29(65-35)17(50)10-45)33(30(64-31)18(51)11-46)67-34-25(56)22(53)21(52)19(12-47)63-34/h2-5,15-35,44-58H,6-12H2,1H3,(H,43,59)/t15-,16-,17+,18+,19-,20-,21-,22+,23+,24+,25-,26+,27-,28-,29-,30-,31-,32-,33-,34+,35-,38-/m1/s1
• InChIKey: GRBOIZVRFZAUJJ-NTCGWJGJSA-N
• XLogP: -8.05
• TPSA: 423.46 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.87
LogP ≤ 5	-8.05
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate (CID 100934606) is methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate is COC(=O)[C@@]1(OCCc2ccc(NC(=O)C(F)(F)F)cc2)C[C@@H](O)[C@@H]([C@H]2O[C@H]([C@@H](O)CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]([C@H](O)CO)O1.

What is the InChIKey of methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate?

The InChIKey is GRBOIZVRFZAUJJ-NTCGWJGJSA-N. The full InChI is InChI=1S/C39H58F3NO25/c1-61-37(60)38(62-7-6-13-2-4-14(5-3-13)43-36(59)39(40,41)42)8-15(48)20(28(68-38)16(49)9-44)31-27(58)32(66-35-26(57)23(54)24(55)29(65-35)17(50)10-45)33(30(64-31)18(51)11-46)67-34-25(56)22(53)21(52)19(12-47)63-34/h2-5,15-35,44-58H,6-12H2,1H3,(H,43,59)/t15-,16-,17+,18+,19-,20-,21-,22+,23+,24+,25-,26+,27-,28-,29-,30-,31-,32-,33-,34+,35-,38-/m1/s1.

What are the key properties of methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate?

methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate has a molecular weight of 997.87 g/mol, XLogP of -8.05, 18 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4R,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-hydroxy-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate is sourced from PubChem (CID 100934606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).