[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium

C46H77N4O30+ — CID 132553486

About [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium

[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium (PubChem CID 132553486) has the molecular formula C46H77N4O30+ and a molecular weight of 1166.12 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium
• PubChem CID: 132553486
• Molecular Formula: C46H77N4O30+
• Molecular Weight: 1166.12 g/mol
• Exact Mass: 1165.46
• IUPAC Name: [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium
• SMILES: CN[C@H]1[C@H](O[C@H]2[C@H](OCC(=O)O)[C@@H](NC(C)=O)[C@H](OC)O[C@@H]2COCC(=O)O)O[C@H](COCC(=O)O)[C@@H](O[C@@H]2O[C@H](COCC(=O)O)[C@@H](O[C@@H]3O[C@H](COCC(=O)O)[C@@H](OC)[C@H](OCC(=O)O)[C@H]3[N+](C)(C)C)[C@H](O)[C@H]2N(C)C)[C@@H]1O
• InChI: InChI=1S/C46H76N4O30/c1-20(51)48-32-41(72-18-29(60)61)40(24(74-43(32)67-9)13-71-17-28(58)59)80-44-31(47-2)35(64)37(21(75-44)10-68-14-25(52)53)78-45-33(49(3)4)36(65)38(22(76-45)11-69-15-26(54)55)79-46-34(50(5,6)7)42(73-19-30(62)63)39(66-8)23(77-46)12-70-16-27(56)57/h21-24,31-47,64-65H,10-19H2,1-9H3,(H6-,48,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1/t21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+/m1/s1
• InChIKey: HITHVIWPHOTYMU-LUCGDHNRSA-O
• XLogP: -6.13
• TPSA: 447.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.12
LogP ≤ 5	-6.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium?

The IUPAC name of [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium (CID 132553486) is [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium?

The canonical SMILES for [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium is CN[C@H]1[C@H](O[C@H]2[C@H](OCC(=O)O)[C@@H](NC(C)=O)[C@H](OC)O[C@@H]2COCC(=O)O)O[C@H](COCC(=O)O)[C@@H](O[C@@H]2O[C@H](COCC(=O)O)[C@@H](O[C@@H]3O[C@H](COCC(=O)O)[C@@H](OC)[C@H](OCC(=O)O)[C@H]3[N+](C)(C)C)[C@H](O)[C@H]2N(C)C)[C@@H]1O.

What is the InChIKey of [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium?

The InChIKey is HITHVIWPHOTYMU-LUCGDHNRSA-O. The full InChI is InChI=1S/C46H76N4O30/c1-20(51)48-32-41(72-18-29(60)61)40(24(74-43(32)67-9)13-71-17-28(58)59)80-44-31(47-2)35(64)37(21(75-44)10-68-14-25(52)53)78-45-33(49(3)4)36(65)38(22(76-45)11-69-15-26(54)55)79-46-34(50(5,6)7)42(73-19-30(62)63)39(66-8)23(77-46)12-70-16-27(56)57/h21-24,31-47,64-65H,10-19H2,1-9H3,(H6-,48,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1/t21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium?

[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium has a molecular weight of 1166.12 g/mol, XLogP of -6.13, 34 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-(carboxymethoxy)-2-(carboxymethoxymethyl)-6-methoxyoxan-3-yl]oxy-2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)oxan-3-yl]oxy-2-(carboxymethoxymethyl)-5-(dimethylamino)-4-hydroxyoxan-3-yl]oxy-4-(carboxymethoxy)-6-(carboxymethoxymethyl)-5-methoxyoxan-3-yl]-trimethylazanium is sourced from PubChem (CID 132553486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).