[6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate

C18H30NO19S3-3 — CID 59097212

About [6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate

[6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate (PubChem CID 59097212) has the molecular formula C18H30NO19S3-3 and a molecular weight of 660.63 g/mol. Its IUPAC name is [6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate.

Molecular Properties

• Compound Name: [6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate
• PubChem CID: 59097212
• Molecular Formula: C18H30NO19S3-3
• Molecular Weight: 660.63 g/mol
• Exact Mass: 660.06
• IUPAC Name: [6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate
• SMILES: CCC1C(C(=O)O)OC(COCC2C(COS(=O)(=O)[O-])OC(COC)C(NS(=O)(=O)[O-])C2O)C(OS(=O)(=O)[O-])C1O
• InChI: InChI=1S/C18H33NO19S3/c1-3-8-15(21)17(38-41(30,31)32)12(37-16(8)18(22)23)6-34-4-9-10(7-35-40(27,28)29)36-11(5-33-2)13(14(9)20)19-39(24,25)26/h8-17,19-21H,3-7H2,1-2H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-3
• InChIKey: FRIXVZKXLMWVFK-UHFFFAOYSA-K
• XLogP: -4.63
• TPSA: 316.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	-4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate?

The IUPAC name of [6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate (CID 59097212) is [6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate.

What is the SMILES notation for [6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate?

The canonical SMILES for [6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate is CCC1C(C(=O)O)OC(COCC2C(COS(=O)(=O)[O-])OC(COC)C(NS(=O)(=O)[O-])C2O)C(OS(=O)(=O)[O-])C1O.

What is the InChIKey of [6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate?

The InChIKey is FRIXVZKXLMWVFK-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H33NO19S3/c1-3-8-15(21)17(38-41(30,31)32)12(37-16(8)18(22)23)6-34-4-9-10(7-35-40(27,28)29)36-11(5-33-2)13(14(9)20)19-39(24,25)26/h8-17,19-21H,3-7H2,1-2H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-3.

What are the key properties of [6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate?

[6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate has a molecular weight of 660.63 g/mol, XLogP of -4.63, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate is sourced from PubChem (CID 59097212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).