disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate

C49H82N6Na2O33S3 — CID 170920345

About disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate

disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate (PubChem CID 170920345) has the molecular formula C49H82N6Na2O33S3 and a molecular weight of 1425.39 g/mol. Its IUPAC name is disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
• PubChem CID: 170920345
• Molecular Formula: C49H82N6Na2O33S3
• Molecular Weight: 1425.39 g/mol
• Exact Mass: 1424.39
• IUPAC Name: disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
• SMILES: CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(O)C(COS(=O)(=O)[O-])OC(OCCCNC(=O)COCCOCCOCCNC(=O)CCCCC4SCC5NC(=O)NC54)C3NC(C)=O)C2O)OC(COS(=O)(=O)[O-])C(O)C1OC1OC(CO)C(O)C(O)C1O.[Na+].[Na+]
• InChI: InChI=1S/C49H84N6O33S3.2Na/c1-22(58)52-33-42(87-48-41(68)44(36(63)26(17-57)83-48)88-46-34(53-23(2)59)43(38(65)28(85-46)19-81-91(73,74)75)86-47-40(67)39(66)35(62)25(16-56)82-47)37(64)27(18-80-90(70,71)72)84-45(33)79-10-5-8-50-31(61)20-78-15-14-77-13-12-76-11-9-51-30(60)7-4-3-6-29-32-24(21-89-29)54-49(69)55-32;;/h24-29,32-48,56-57,62-68H,3-21H2,1-2H3,(H,50,61)(H,51,60)(H,52,58)(H,53,59)(H2,54,55,69)(H,70,71,72)(H,73,74,75);;/q;2*+1/p-2
• InChIKey: NOADJJGSBIZTJK-UHFFFAOYSA-L
• XLogP: -16.06
• TPSA: 573.99 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 37
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.39
LogP ≤ 5	-16.06
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate?

The IUPAC name of disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate (CID 170920345) is disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate.

What is the SMILES notation for disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate?

The canonical SMILES for disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate is CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(O)C(COS(=O)(=O)[O-])OC(OCCCNC(=O)COCCOCCOCCNC(=O)CCCCC4SCC5NC(=O)NC54)C3NC(C)=O)C2O)OC(COS(=O)(=O)[O-])C(O)C1OC1OC(CO)C(O)C(O)C1O.[Na+].[Na+].

What is the InChIKey of disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate?

The InChIKey is NOADJJGSBIZTJK-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H84N6O33S3.2Na/c1-22(58)52-33-42(87-48-41(68)44(36(63)26(17-57)83-48)88-46-34(53-23(2)59)43(38(65)28(85-46)19-81-91(73,74)75)86-47-40(67)39(66)35(62)25(16-56)82-47)37(64)27(18-80-90(70,71)72)84-45(33)79-10-5-8-50-31(61)20-78-15-14-77-13-12-76-11-9-51-30(60)7-4-3-6-29-32-24(21-89-29)54-49(69)55-32;;/h24-29,32-48,56-57,62-68H,3-21H2,1-2H3,(H,50,61)(H,51,60)(H,52,58)(H,53,59)(H2,54,55,69)(H,70,71,72)(H,73,74,75);;/q;2*+1/p-2.

What are the key properties of disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate?

disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate has a molecular weight of 1425.39 g/mol, XLogP of -16.06, 37 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[5-acetamido-6-[2-[3-acetamido-5-hydroxy-2-[3-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 170920345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).