[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate

C46H80N4O24S — CID 130314709

About [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate

[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 130314709) has the molecular formula C46H80N4O24S and a molecular weight of 1105.22 g/mol. Its IUPAC name is [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 130314709
• Molecular Formula: C46H80N4O24S
• Molecular Weight: 1105.22 g/mol
• Exact Mass: 1104.49
• IUPAC Name: [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(COS(=O)(=O)O)OC(O)C(NC(C)=O)C4O)C(NC(C)=O)C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O
• InChI: InChI=1S/C46H80N4O24S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(57)50-32-36(59)35(58)26(19-51)69-44(32)72-40-27(20-52)70-45(33(38(40)61)48-24(3)55)73-41-28(21-53)71-46(34(39(41)62)49-25(4)56)74-42-29(22-67-75(64,65)66)68-43(63)31(37(42)60)47-23(2)54/h10-11,26-29,31-46,51-53,58-63H,5-9,12-22H2,1-4H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)(H,64,65,66)/b11-10-
• InChIKey: CIYJJUNEUFKSNQ-KHPPLWFESA-N
• XLogP: -4.11
• TPSA: 426.68 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.22
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 130314709) is [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate is CCCCCC/C=C\CCCCCCCC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(COS(=O)(=O)O)OC(O)C(NC(C)=O)C4O)C(NC(C)=O)C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O.

What is the InChIKey of [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is CIYJJUNEUFKSNQ-KHPPLWFESA-N. The full InChI is InChI=1S/C46H80N4O24S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(57)50-32-36(59)35(58)26(19-51)69-44(32)72-40-27(20-52)70-45(33(38(40)61)48-24(3)55)73-41-28(21-53)71-46(34(39(41)62)49-25(4)56)74-42-29(22-67-75(64,65)66)68-43(63)31(37(42)60)47-23(2)54/h10-11,26-29,31-46,51-53,58-63H,5-9,12-22H2,1-4H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)(H,64,65,66)/b11-10-.

What are the key properties of [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1105.22 g/mol, XLogP of -4.11, 29 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 130314709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).