N-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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

C48H78N4O22S — CID 89135271

About N-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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 89135271) has the molecular formula C48H78N4O22S and a molecular weight of 1095.22 g/mol. Its IUPAC name is N-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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: 89135271
• Molecular Formula: C48H78N4O22S
• Molecular Weight: 1095.22 g/mol
• Exact Mass: 1094.48
• IUPAC Name: N-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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(OC3C(CO)OC(OC4C(CO)OC(OC5C(COS)OC(O)[C@@H](NC(C)=O)C5O)[C@@H](NC(C)=O)C4O)[C@@H](NC(C)=O)C3O)OC(CO)C(O)C2O)c1
• InChI: InChI=1S/C48H78N4O22S/c1-5-6-7-8-9-10-11-12-13-17-66-27-16-14-15-26(18-27)44(64)52-33-37(60)36(59)28(19-53)69-46(33)72-41-29(20-54)70-47(34(39(41)62)50-24(3)57)73-42-30(21-55)71-48(35(40(42)63)51-25(4)58)74-43-31(22-67-75)68-45(65)32(38(43)61)49-23(2)56/h14-16,18,28-43,45-48,53-55,59-63,65,75H,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?/m0/s1
• InChIKey: SGXSLKNWNAUMBH-NHWDHVLZSA-N
• XLogP: -3.10
• TPSA: 381.54 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.22
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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 89135271) is N-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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(OC3C(CO)OC(OC4C(CO)OC(OC5C(COS)OC(O)[C@@H](NC(C)=O)C5O)[C@@H](NC(C)=O)C4O)[C@@H](NC(C)=O)C3O)OC(CO)C(O)C2O)c1.

What is the InChIKey of N-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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 SGXSLKNWNAUMBH-NHWDHVLZSA-N. The full InChI is InChI=1S/C48H78N4O22S/c1-5-6-7-8-9-10-11-12-13-17-66-27-16-14-15-26(18-27)44(64)52-33-37(60)36(59)28(19-53)69-46(33)72-41-29(20-54)70-47(34(39(41)62)50-24(3)57)73-42-30(21-55)71-48(35(40(42)63)51-25(4)58)74-43-31(22-67-75)68-45(65)32(38(43)61)49-23(2)56/h14-16,18,28-43,45-48,53-55,59-63,65,75H,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?/m0/s1.

What are the key properties of N-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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 1095.22 g/mol, XLogP of -3.10, 27 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)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 89135271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).