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

C36H60BrN3O26 — CID 163465010

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

N-[(2R,3S,4R,5S)-3-acetamido-5-[(2S,3S,4R,5S)-3-acetamido-5-[(2S,3R,5R)-3,5-dihydroxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-bromoacetamide (PubChem CID 163465010) has the molecular formula C36H60BrN3O26 and a molecular weight of 1030.77 g/mol. Its IUPAC name is N-[(2R,3S,4R,5S)-3-acetamido-5-[(2S,3S,4R,5S)-3-acetamido-5-[(2S,3R,5R)-3,5-dihydroxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-bromoacetamide.

Molecular Properties

• Compound Name: N-[(2R,3S,4R,5S)-3-acetamido-5-[(2S,3S,4R,5S)-3-acetamido-5-[(2S,3R,5R)-3,5-dihydroxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-bromoacetamide
• PubChem CID: 163465010
• Molecular Formula: C36H60BrN3O26
• Molecular Weight: 1030.77 g/mol
• Exact Mass: 1029.26
• IUPAC Name: N-[(2R,3S,4R,5S)-3-acetamido-5-[(2S,3S,4R,5S)-3-acetamido-5-[(2S,3R,5R)-3,5-dihydroxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-bromoacetamide
• SMILES: CC(=O)N[C@@H]1[C@H](O[C@@H]2C(CO)O[C@@H](NC(=O)CBr)[C@@H](NC(C)=O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C(O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C36H60BrN3O26/c1-9(45)38-17-22(51)29(13(6-43)59-32(17)40-16(47)3-37)64-33-18(39-10(2)46)23(52)30(14(7-44)62-33)65-36-28(57)31(66-35-27(56)25(54)20(49)12(5-42)61-35)21(50)15(63-36)8-58-34-26(55)24(53)19(48)11(4-41)60-34/h11-15,17-36,41-44,48-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)/t11?,12-,13?,14?,15?,17+,18+,19-,20-,21-,22-,23-,24+,25?,26-,27?,28-,29-,30-,31?,32-,33+,34+,35-,36+/m1/s1
• InChIKey: BRUSEBMYAXLOQE-IWWHGRLZSA-N
• XLogP: -11.12
• TPSA: 453.59 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.77
LogP ≤ 5	-11.12
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S,4R,5S)-3-acetamido-5-[(2S,3S,4R,5S)-3-acetamido-5-[(2S,3R,5R)-3,5-dihydroxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-bromoacetamide (CID 163465010) is N-[(2R,3S,4R,5S)-3-acetamido-5-[(2S,3S,4R,5S)-3-acetamido-5-[(2S,3R,5R)-3,5-dihydroxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-bromoacetamide.

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

The canonical SMILES for N-[(2R,3S,4R,5S)-3-acetamido-5-[(2S,3S,4R,5S)-3-acetamido-5-[(2S,3R,5R)-3,5-dihydroxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-bromoacetamide is CC(=O)N[C@@H]1[C@H](O[C@@H]2C(CO)O[C@@H](NC(=O)CBr)[C@@H](NC(C)=O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C(O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)[C@H]2O)[C@@H]1O.

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

The InChIKey is BRUSEBMYAXLOQE-IWWHGRLZSA-N. The full InChI is InChI=1S/C36H60BrN3O26/c1-9(45)38-17-22(51)29(13(6-43)59-32(17)40-16(47)3-37)64-33-18(39-10(2)46)23(52)30(14(7-44)62-33)65-36-28(57)31(66-35-27(56)25(54)20(49)12(5-42)61-35)21(50)15(63-36)8-58-34-26(55)24(53)19(48)11(4-41)60-34/h11-15,17-36,41-44,48-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)/t11?,12-,13?,14?,15?,17+,18+,19-,20-,21-,22-,23-,24+,25?,26-,27?,28-,29-,30-,31?,32-,33+,34+,35-,36+/m1/s1.

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

N-[(2R,3S,4R,5S)-3-acetamido-5-[(2S,3S,4R,5S)-3-acetamido-5-[(2S,3R,5R)-3,5-dihydroxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-bromoacetamide has a molecular weight of 1030.77 g/mol, XLogP of -11.12, 17 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,4R,5S)-3-acetamido-5-[(2S,3S,4R,5S)-3-acetamido-5-[(2S,3R,5R)-3,5-dihydroxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-bromoacetamide is sourced from PubChem (CID 163465010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).