[(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate

C48H77N4O25S- — CID 153496841

About [(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate

[(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate (PubChem CID 153496841) has the molecular formula C48H77N4O25S- and a molecular weight of 1142.21 g/mol. Its IUPAC name is [(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: [(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate
• PubChem CID: 153496841
• Molecular Formula: C48H77N4O25S-
• Molecular Weight: 1142.21 g/mol
• Exact Mass: 1141.46
• IUPAC Name: [(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate
• SMILES: CCCCCCCCCCCOc1cccc(C(=O)N[C@H]2C(O)[C@H](O)C(CO)O[C@H]2O[C@H]2C(O)C(NC(C)=O)C(OC3C(CO)O[C@@H](O[C@H]4C(O)C(NC(C)=O)C(O)O[C@H]4COS(=O)(=O)[O-])[C@@H](NC(C)=O)[C@@H]3O)O[C@H]2CO)c1
• InChI: InChI=1S/C48H78N4O25S/c1-5-6-7-8-9-10-11-12-13-17-69-27-16-14-15-26(18-27)44(64)52-33-37(60)36(59)28(19-53)72-46(33)75-41-29(20-54)73-47(34(39(41)62)50-24(3)57)76-42-30(21-55)74-48(35(40(42)63)51-25(4)58)77-43-31(22-70-78(66,67)68)71-45(65)32(38(43)61)49-23(2)56/h14-16,18,28-43,45-48,53-55,59-63,65H,5-13,17,19-22H2,1-4H3,(H,49,56)(H,50,57)(H,51,58)(H,52,64)(H,66,67,68)/p-1/t28?,29-,30?,31-,32?,33-,34?,35-,36+,37?,38?,39?,40-,41+,42?,43+,45?,46-,47?,48-/m0/s1
• InChIKey: QQQXPVCAUDTLBZ-SOVQQJLHSA-M
• XLogP: -4.49
• TPSA: 438.74 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.21
LogP ≤ 5	-4.49
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate?

The IUPAC name of [(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate (CID 153496841) is [(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate.

What is the SMILES notation for [(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate?

The canonical SMILES for [(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate is CCCCCCCCCCCOc1cccc(C(=O)N[C@H]2C(O)[C@H](O)C(CO)O[C@H]2O[C@H]2C(O)C(NC(C)=O)C(OC3C(CO)O[C@@H](O[C@H]4C(O)C(NC(C)=O)C(O)O[C@H]4COS(=O)(=O)[O-])[C@@H](NC(C)=O)[C@@H]3O)O[C@H]2CO)c1.

What is the InChIKey of [(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate?

The InChIKey is QQQXPVCAUDTLBZ-SOVQQJLHSA-M. The full InChI is InChI=1S/C48H78N4O25S/c1-5-6-7-8-9-10-11-12-13-17-69-27-16-14-15-26(18-27)44(64)52-33-37(60)36(59)28(19-53)72-46(33)75-41-29(20-54)73-47(34(39(41)62)50-24(3)57)76-42-30(21-55)74-48(35(40(42)63)51-25(4)58)77-43-31(22-70-78(66,67)68)71-45(65)32(38(43)61)49-23(2)56/h14-16,18,28-43,45-48,53-55,59-63,65H,5-13,17,19-22H2,1-4H3,(H,49,56)(H,50,57)(H,51,58)(H,52,64)(H,66,67,68)/p-1/t28?,29-,30?,31-,32?,33-,34?,35-,36+,37?,38?,39?,40-,41+,42?,43+,45?,46-,47?,48-/m0/s1.

What are the key properties of [(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate?

[(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate has a molecular weight of 1142.21 g/mol, XLogP of -4.49, 28 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-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-4,6-dihydroxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 153496841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).