6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C38H64O49S7 — CID 59229621

About 6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 59229621) has the molecular formula C38H64O49S7 and a molecular weight of 1529.35 g/mol. Its IUPAC name is 6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 59229621
• Molecular Formula: C38H64O49S7
• Molecular Weight: 1529.35 g/mol
• Exact Mass: 1528.06
• IUPAC Name: 6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: COC1OC(COSOOO)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(COS(=O)(=O)O)C(OC)C(OC)C5OC)C(OC)C4OC)C(OSOOO)C3OSOOO)C(OC)C2OC)C(OSOOO)C1OSOOO
• InChI: InChI=1S/C38H64O49S7/c1-54-15-13(10-63-93(48,49)50)66-35(27(58-5)18(15)55-2)70-21-19(56-3)28(59-6)37(72-25(21)32(39)40)69-17-14(11-64-94(51,52)53)67-38(31(77-92-87-82-47)24(17)75-90-85-80-45)71-22-20(57-4)29(60-7)36(73-26(22)33(41)42)68-16-12(9-62-88-83-78-43)65-34(61-8)30(76-91-86-81-46)23(16)74-89-84-79-44/h12-31,34-38,43-47H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,48,49,50)(H,51,52,53)
• InChIKey: JLLRIIMJYSUBJK-UHFFFAOYSA-N
• XLogP: -1.81
• TPSA: 598.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 50
• Rotatable Bonds: 45
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.35
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of 6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 59229621) is 6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is COC1OC(COSOOO)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(COS(=O)(=O)O)C(OC)C(OC)C5OC)C(OC)C4OC)C(OSOOO)C3OSOOO)C(OC)C2OC)C(OSOOO)C1OSOOO.

What is the InChIKey of 6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is JLLRIIMJYSUBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64O49S7/c1-54-15-13(10-63-93(48,49)50)66-35(27(58-5)18(15)55-2)70-21-19(56-3)28(59-6)37(72-25(21)32(39)40)69-17-14(11-64-94(51,52)53)67-38(31(77-92-87-82-47)24(17)75-90-85-80-45)71-22-20(57-4)29(60-7)36(73-26(22)33(41)42)68-16-12(9-62-88-83-78-43)65-34(61-8)30(76-91-86-81-46)23(16)74-89-84-79-44/h12-31,34-38,43-47H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,48,49,50)(H,51,52,53).

What are the key properties of 6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1529.35 g/mol, XLogP of -1.81, 45 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 59229621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).