[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methyl methyl sulfate

C50H82N4O25S — CID 153075165

About [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methyl methyl sulfate

[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methyl methyl sulfate (PubChem CID 153075165) has the molecular formula C50H82N4O25S and a molecular weight of 1171.28 g/mol. Its IUPAC name is [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methyl methyl sulfate.

Molecular Properties

• Compound Name: [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methyl methyl sulfate
• PubChem CID: 153075165
• Molecular Formula: C50H82N4O25S
• Molecular Weight: 1171.28 g/mol
• Exact Mass: 1170.50
• IUPAC Name: [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methyl methyl sulfate
• SMILES: CCCCCCCCCCCOc1cccc(C(=O)NC2C(OC3C(CO)OC(OC4C(CO)OC(OC5C(COS(=O)(=O)OC)OC(OC)C(NC(C)=O)C5O)C(NC(C)=O)C4O)C(NC(C)=O)C3O)OC(CO)C(O)C2O)c1
• InChI: InChI=1S/C50H82N4O25S/c1-7-8-9-10-11-12-13-14-15-19-71-29-18-16-17-28(20-29)46(66)54-34-39(62)38(61)30(21-55)73-48(34)77-43-31(22-56)74-49(36(41(43)64)52-26(3)59)78-44-32(23-57)75-50(37(42(44)65)53-27(4)60)79-45-33(24-72-80(67,68)70-6)76-47(69-5)35(40(45)63)51-25(2)58/h16-18,20,30-45,47-50,55-57,61-65H,7-15,19,21-24H2,1-6H3,(H,51,58)(H,52,59)(H,53,60)(H,54,66)
• InChIKey: VMDRQVQMXTYPMX-UHFFFAOYSA-N
• XLogP: -3.40
• TPSA: 413.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.28
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methyl methyl sulfate?

The IUPAC name of [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methyl methyl sulfate (CID 153075165) is [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methyl methyl sulfate.

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

The canonical SMILES for [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methyl methyl sulfate is CCCCCCCCCCCOc1cccc(C(=O)NC2C(OC3C(CO)OC(OC4C(CO)OC(OC5C(COS(=O)(=O)OC)OC(OC)C(NC(C)=O)C5O)C(NC(C)=O)C4O)C(NC(C)=O)C3O)OC(CO)C(O)C2O)c1.

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

The InChIKey is VMDRQVQMXTYPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H82N4O25S/c1-7-8-9-10-11-12-13-14-15-19-71-29-18-16-17-28(20-29)46(66)54-34-39(62)38(61)30(21-55)73-48(34)77-43-31(22-56)74-49(36(41(43)64)52-26(3)59)78-44-32(23-57)75-50(37(42(44)65)53-27(4)60)79-45-33(24-72-80(67,68)70-6)76-47(69-5)35(40(45)63)51-25(2)58/h16-18,20,30-45,47-50,55-57,61-65H,7-15,19,21-24H2,1-6H3,(H,51,58)(H,52,59)(H,53,60)(H,54,66).

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

[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methyl methyl sulfate has a molecular weight of 1171.28 g/mol, XLogP of -3.40, 30 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methyl methyl sulfate is sourced from PubChem (CID 153075165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).