3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid

C30H51N3O49S8 — CID 53319094

About 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid

3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid (PubChem CID 53319094) has the molecular formula C30H51N3O49S8 and a molecular weight of 1494.25 g/mol. Its IUPAC name is 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid
• PubChem CID: 53319094
• Molecular Formula: C30H51N3O49S8
• Molecular Weight: 1494.25 g/mol
• Exact Mass: 1492.94
• IUPAC Name: 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid
• SMILES: O=C(O)C1OC(OC2C(COS(=O)(=O)O)OC(OC3C(C(=O)O)OC(OC4C(COS(=O)(=O)O)OC(O)C(NS(=O)(=O)O)C4O)C(NS(=O)(=O)O)C3O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(O)C(O)C1OC1OC(COS(=O)(=O)O)C(O)C(O)C1NS(=O)(=O)O
• InChI: InChI=1S/C30H51N3O49S8/c34-10-4(1-69-86(54,55)56)73-27(8(11(10)35)32-84(48,49)50)77-19-14(38)15(39)29(80-22(19)25(42)43)76-17-6(3-71-88(60,61)62)74-30(23(82-90(66,67)68)20(17)81-89(63,64)65)78-18-13(37)9(33-85(51,52)53)28(79-21(18)24(40)41)75-16-5(2-70-87(57,58)59)72-26(44)7(12(16)36)31-83(45,46)47/h4-23,26-39,44H,1-3H2,(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
• InChIKey: NOYRWJIVJOFKPY-UHFFFAOYSA-N
• XLogP: -14.40
• TPSA: 816.48 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 39
• Rotatable Bonds: 29
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.25
LogP ≤ 5	-14.40
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid?

The IUPAC name of 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid (CID 53319094) is 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid.

What is the SMILES notation for 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid?

The canonical SMILES for 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid is O=C(O)C1OC(OC2C(COS(=O)(=O)O)OC(OC3C(C(=O)O)OC(OC4C(COS(=O)(=O)O)OC(O)C(NS(=O)(=O)O)C4O)C(NS(=O)(=O)O)C3O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(O)C(O)C1OC1OC(COS(=O)(=O)O)C(O)C(O)C1NS(=O)(=O)O.

What is the InChIKey of 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid?

The InChIKey is NOYRWJIVJOFKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O49S8/c34-10-4(1-69-86(54,55)56)73-27(8(11(10)35)32-84(48,49)50)77-19-14(38)15(39)29(80-22(19)25(42)43)76-17-6(3-71-88(60,61)62)74-30(23(82-90(66,67)68)20(17)81-89(63,64)65)78-18-13(37)9(33-85(51,52)53)28(79-21(18)24(40)41)75-16-5(2-70-87(57,58)59)72-26(44)7(12(16)36)31-83(45,46)47/h4-23,26-39,44H,1-3H2,(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68).

What are the key properties of 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid?

3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid has a molecular weight of 1494.25 g/mol, XLogP of -14.40, 29 rotatable bonds, 20 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid is sourced from PubChem (CID 53319094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).