sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium

C41H78N5NaO22 — CID 172969979

About sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium

sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium (PubChem CID 172969979) has the molecular formula C41H78N5NaO22 and a molecular weight of 1016.08 g/mol. Its IUPAC name is sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium.

Molecular Properties

• Compound Name: sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium
• PubChem CID: 172969979
• Molecular Formula: C41H78N5NaO22
• Molecular Weight: 1016.08 g/mol
• Exact Mass: 1015.50
• IUPAC Name: sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCNC(C)CN(C1[C@H](OC)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](C)[C@H](O)C2NC(C)=O)[C@@H]1O)/[N+]([O-])=N/[O-].[Na+]
• InChI: InChI=1S/C41H79N5O22.Na/c1-29(26-45(46(54)44-53)36-38(52)39(33(28-48)67-41(36)56-5)68-40-35(43-31(3)49)37(51)30(2)32(27-47)66-40)42-7-6-34(50)65-25-24-64-23-22-63-21-20-62-19-18-61-17-16-60-15-14-59-13-12-58-11-10-57-9-8-55-4;/h29-30,32-33,35-42,47-48,51-53H,6-28H2,1-5H3,(H,43,49);/q;+1/p-1/b46-44-;/t29?,30-,32?,33?,35?,36?,37+,38-,39-,40+,41-;/m1./s1
• InChIKey: XWQQLXFWLBBRBB-XFUKQNGDSA-M
• XLogP: -5.94
• TPSA: 333.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.08
LogP ≤ 5	-5.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium?

The IUPAC name of sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium (CID 172969979) is sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium.

What is the SMILES notation for sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium?

The canonical SMILES for sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium is COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCNC(C)CN(C1[C@H](OC)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](C)[C@H](O)C2NC(C)=O)[C@@H]1O)/[N+]([O-])=N/[O-].[Na+].

What is the InChIKey of sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium?

The InChIKey is XWQQLXFWLBBRBB-XFUKQNGDSA-M. The full InChI is InChI=1S/C41H79N5O22.Na/c1-29(26-45(46(54)44-53)36-38(52)39(33(28-48)67-41(36)56-5)68-40-35(43-31(3)49)37(51)30(2)32(27-47)66-40)42-7-6-34(50)65-25-24-64-23-22-63-21-20-62-19-18-61-17-16-60-15-14-59-13-12-58-11-10-57-9-8-55-4;/h29-30,32-33,35-42,47-48,51-53H,6-28H2,1-5H3,(H,43,49);/q;+1/p-1/b46-44-;/t29?,30-,32?,33?,35?,36?,37+,38-,39-,40+,41-;/m1./s1.

What are the key properties of sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium?

sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium has a molecular weight of 1016.08 g/mol, XLogP of -5.94, 41 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (Z)-[[(2R,4R,5S)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propyl]amino]-oxido-oxidoiminoazanium is sourced from PubChem (CID 172969979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).