[(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate

C48H76N4O25S — CID 59310697

About [(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate

[(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate (PubChem CID 59310697) has the molecular formula C48H76N4O25S and a molecular weight of 1141.21 g/mol. Its IUPAC name is [(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate
• PubChem CID: 59310697
• Molecular Formula: C48H76N4O25S
• Molecular Weight: 1141.21 g/mol
• Exact Mass: 1140.45
• IUPAC Name: [(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate
• SMILES: CCCCCC/C=C\CCCOc1ccc(C(=O)NC2[C@H](O[C@@H]3C(CO)O[C@H](O[C@H]4C(CO)O[C@@H](O[C@@H]5C(COS(=O)(=O)O)OC(O)C(NC(C)=O)C5O)C(NC(C)=O)[C@H]4O)C(NC(C)=O)C3O)OC(CO)[C@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C48H76N4O25S/c1-5-6-7-8-9-10-11-12-13-18-69-27-16-14-26(15-17-27)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/h10-11,14-17,28-43,45-48,53-55,59-63,65H,5-9,12-13,18-22H2,1-4H3,(H,49,56)(H,50,57)(H,51,58)(H,52,64)(H,66,67,68)/b11-10-/t28?,29?,30?,31?,32?,33?,34?,35?,36-,37+,38?,39?,40+,41+,42-,43+,45?,46-,47+,48-/m0/s1
• InChIKey: YPYQIPLDEGAJTB-GTQINWAWSA-N
• XLogP: -4.37
• TPSA: 435.91 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.21
LogP ≤ 5	-4.37
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

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 [(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate?

The IUPAC name of [(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate (CID 59310697) is [(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate.

What is the SMILES notation for [(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate?

The canonical SMILES for [(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate is CCCCCC/C=C\CCCOc1ccc(C(=O)NC2[C@H](O[C@@H]3C(CO)O[C@H](O[C@H]4C(CO)O[C@@H](O[C@@H]5C(COS(=O)(=O)O)OC(O)C(NC(C)=O)C5O)C(NC(C)=O)[C@H]4O)C(NC(C)=O)C3O)OC(CO)[C@H](O)[C@@H]2O)cc1.

What is the InChIKey of [(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate?

The InChIKey is YPYQIPLDEGAJTB-GTQINWAWSA-N. The full InChI is InChI=1S/C48H76N4O25S/c1-5-6-7-8-9-10-11-12-13-18-69-27-16-14-26(15-17-27)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/h10-11,14-17,28-43,45-48,53-55,59-63,65H,5-9,12-13,18-22H2,1-4H3,(H,49,56)(H,50,57)(H,51,58)(H,52,64)(H,66,67,68)/b11-10-/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 [(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate?

[(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate has a molecular weight of 1141.21 g/mol, XLogP of -4.37, 27 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]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 hydrogen sulfate is sourced from PubChem (CID 59310697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).