[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate

C32H51O41S5-5 — CID 3084998

About [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate

[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate (PubChem CID 3084998) has the molecular formula C32H51O41S5-5 and a molecular weight of 1252.05 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate
• PubChem CID: 3084998
• Molecular Formula: C32H51O41S5-5
• Molecular Weight: 1252.05 g/mol
• Exact Mass: 1251.05
• IUPAC Name: [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate
• SMILES: O=S(=O)([O-])OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](O[C@H]4[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]4COS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]3O)O[C@H](COS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C32H56O41S5/c33-1-8-10(3-60-74(45,46)47)66-29(21(41)15(8)35)71-26-17(37)12(5-62-76(51,52)53)68-31(23(26)43)73-28-19(39)13(6-63-77(54,55)56)69-32(24(28)44)72-27-18(38)11(4-61-75(48,49)50)67-30(22(27)42)70-25-14(7-64-78(57,58)59)65-9(2-34)16(36)20(25)40/h8-44H,1-7H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/p-5/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-/m1/s1
• InChIKey: RPKFABXAVQGMDX-LVVATKCBSA-I
• XLogP: -14.21
• TPSA: 657.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.05
LogP ≤ 5	-14.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

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 [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate (CID 3084998) is [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate is O=S(=O)([O-])OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](O[C@H]4[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]4COS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]3O)O[C@H](COS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate?

The InChIKey is RPKFABXAVQGMDX-LVVATKCBSA-I. The full InChI is InChI=1S/C32H56O41S5/c33-1-8-10(3-60-74(45,46)47)66-29(21(41)15(8)35)71-26-17(37)12(5-62-76(51,52)53)68-31(23(26)43)73-28-19(39)13(6-63-77(54,55)56)69-32(24(28)44)72-27-18(38)11(4-61-75(48,49)50)67-30(22(27)42)70-25-14(7-64-78(57,58)59)65-9(2-34)16(36)20(25)40/h8-44H,1-7H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/p-5/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate?

[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate has a molecular weight of 1252.05 g/mol, XLogP of -14.21, 25 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-(hydroxymethyl)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 3084998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).