[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate

C40H55N3O17 — CID 46237564

About [(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 46237564) has the molecular formula C40H55N3O17 and a molecular weight of 849.88 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 46237564
• Molecular Formula: C40H55N3O17
• Molecular Weight: 849.88 g/mol
• Exact Mass: 849.35
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](COC(C)=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C40H55N3O17/c1-20(45)41-29-34(51)32(49)26(15-44)56-39(29)59-36-28(18-53-16-24-11-7-5-8-12-24)58-38(55-17-25-13-9-6-10-14-25)31(43-22(3)47)37(36)60-40-30(42-21(2)46)35(52)33(50)27(57-40)19-54-23(4)48/h5-14,26-40,44,49-52H,15-19H2,1-4H3,(H,41,45)(H,42,46)(H,43,47)/t26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36+,37-,38+,39+,40+/m1/s1
• InChIKey: PHCXODCQBPAVET-ARVXTUDSSA-N
• XLogP: -2.12
• TPSA: 279.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.88
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate (CID 46237564) is [(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](COC(C)=O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate?

The InChIKey is PHCXODCQBPAVET-ARVXTUDSSA-N. The full InChI is InChI=1S/C40H55N3O17/c1-20(45)41-29-34(51)32(49)26(15-44)56-39(29)59-36-28(18-53-16-24-11-7-5-8-12-24)58-38(55-17-25-13-9-6-10-14-25)31(43-22(3)47)37(36)60-40-30(42-21(2)46)35(52)33(50)27(57-40)19-54-23(4)48/h5-14,26-40,44,49-52H,15-19H2,1-4H3,(H,41,45)(H,42,46)(H,43,47)/t26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36+,37-,38+,39+,40+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 849.88 g/mol, XLogP of -2.12, 17 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 46237564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).