N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide

C48H78N4O25S — CID 59310689

About N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide

N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide (PubChem CID 59310689) has the molecular formula C48H78N4O25S and a molecular weight of 1143.22 g/mol. Its IUPAC name is N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide.

Molecular Properties

• Compound Name: N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide
• PubChem CID: 59310689
• Molecular Formula: C48H78N4O25S
• Molecular Weight: 1143.22 g/mol
• Exact Mass: 1142.47
• IUPAC Name: N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide
• SMILES: CCCCCCCCCCCOc1cccc(C(=O)N[C@H]2C(O[C@H]3C(O)C(NC(C)=O)C(OC4C(CO)O[C@@H](O[C@H]5C(O)C(NC(C)=O)C(O)O[C@@H]5COSOOO)[C@H](NC(C)=O)[C@H]4O)O[C@@H]3CO)OC(CO)[C@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C48H78N4O25S/c1-5-6-7-8-9-10-11-12-13-17-67-27-16-14-15-26(18-27)44(64)52-33-37(60)36(59)28(19-53)70-46(33)73-41-29(20-54)71-47(34(39(41)62)50-24(3)57)74-42-30(21-55)72-48(35(40(42)63)51-25(4)58)75-43-31(22-68-78-77-76-66)69-45(65)32(38(43)61)49-23(2)56/h14-16,18,28-43,45-48,53-55,59-63,65-66H,5-13,17,19-22H2,1-4H3,(H,49,56)(H,50,57)(H,51,58)(H,52,64)/t28?,29-,30?,31-,32?,33-,34?,35-,36+,37-,38?,39?,40-,41-,42?,43-,45?,46?,47?,48+/m1/s1
• InChIKey: YVWWBGSTGCMBOU-FKJVBOOHSA-N
• XLogP: -2.96
• TPSA: 420.23 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.22
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide?

The IUPAC name of N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide (CID 59310689) is N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide.

What is the SMILES notation for N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide?

The canonical SMILES for N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide is CCCCCCCCCCCOc1cccc(C(=O)N[C@H]2C(O[C@H]3C(O)C(NC(C)=O)C(OC4C(CO)O[C@@H](O[C@H]5C(O)C(NC(C)=O)C(O)O[C@@H]5COSOOO)[C@H](NC(C)=O)[C@H]4O)O[C@@H]3CO)OC(CO)[C@H](O)[C@@H]2O)c1.

What is the InChIKey of N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide?

The InChIKey is YVWWBGSTGCMBOU-FKJVBOOHSA-N. The full InChI is InChI=1S/C48H78N4O25S/c1-5-6-7-8-9-10-11-12-13-17-67-27-16-14-15-26(18-27)44(64)52-33-37(60)36(59)28(19-53)70-46(33)73-41-29(20-54)71-47(34(39(41)62)50-24(3)57)74-42-30(21-55)72-48(35(40(42)63)51-25(4)58)75-43-31(22-68-78-77-76-66)69-45(65)32(38(43)61)49-23(2)56/h14-16,18,28-43,45-48,53-55,59-63,65-66H,5-13,17,19-22H2,1-4H3,(H,49,56)(H,50,57)(H,51,58)(H,52,64)/t28?,29-,30?,31-,32?,33-,34?,35-,36+,37-,38?,39?,40-,41-,42?,43-,45?,46?,47?,48+/m1/s1.

What are the key properties of N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide?

N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide has a molecular weight of 1143.22 g/mol, XLogP of -2.96, 30 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide is sourced from PubChem (CID 59310689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).