[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate

C41H68N5O29S- — CID 153279372

About [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate

[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate (PubChem CID 153279372) has the molecular formula C41H68N5O29S- and a molecular weight of 1127.07 g/mol. Its IUPAC name is [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate
• PubChem CID: 153279372
• Molecular Formula: C41H68N5O29S-
• Molecular Weight: 1127.07 g/mol
• Exact Mass: 1126.37
• IUPAC Name: [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate
• SMILES: CC(=O)NC1C(O)OC(COS(=O)(=O)[O-])C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5N(C)C(C)=O)C(O)C4NC(C)=O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O
• InChI: InChI=1S/C41H69N5O29S/c1-12(51)42-22-28(57)36(21(67-37(22)62)11-66-76(63,64)65)74-40-24(44-14(3)53)30(59)34(19(9-49)70-40)72-38-23(43-13(2)52)29(58)33(18(8-48)69-38)73-39-25(45-15(4)54)31(60)35(20(10-50)71-39)75-41-26(46(6)16(5)55)32(61)27(56)17(7-47)68-41/h17-41,47-50,56-62H,7-11H2,1-6H3,(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,63,64,65)/p-1
• InChIKey: SIFBOOOPPBIMBH-UHFFFAOYSA-M
• XLogP: -11.38
• TPSA: 508.74 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.07
LogP ≤ 5	-11.38
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

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 [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate?

The IUPAC name of [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate (CID 153279372) is [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate.

What is the SMILES notation for [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate?

The canonical SMILES for [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate is CC(=O)NC1C(O)OC(COS(=O)(=O)[O-])C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5N(C)C(C)=O)C(O)C4NC(C)=O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O.

What is the InChIKey of [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate?

The InChIKey is SIFBOOOPPBIMBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H69N5O29S/c1-12(51)42-22-28(57)36(21(67-37(22)62)11-66-76(63,64)65)74-40-24(44-14(3)53)30(59)34(19(9-49)70-40)72-38-23(43-13(2)52)29(58)33(18(8-48)69-38)73-39-25(45-15(4)54)31(60)35(20(10-50)71-39)75-41-26(46(6)16(5)55)32(61)27(56)17(7-47)68-41/h17-41,47-50,56-62H,7-11H2,1-6H3,(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,63,64,65)/p-1.

What are the key properties of [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate?

[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate has a molecular weight of 1127.07 g/mol, XLogP of -11.38, 20 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-[acetyl(methyl)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-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 153279372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).