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

C41H67N3O16 — CID 118369961

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

N-[(2S,3S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide (PubChem CID 118369961) has the molecular formula C41H67N3O16 and a molecular weight of 857.99 g/mol. Its IUPAC name is N-[(2S,3S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-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-[(2S,3S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide
• PubChem CID: 118369961
• Molecular Formula: C41H67N3O16
• Molecular Weight: 857.99 g/mol
• Exact Mass: 857.45
• IUPAC Name: N-[(2S,3S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-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](O)C(CO)O[C@H]2O[C@H]2C(O)C(NC(C)=O)[C@H](O[C@@H]3C(CO)O[C@@H](C)[C@@H](NC(C)=O)C3O)O[C@H]2CO)c1
• InChI: InChI=1S/C41H67N3O16/c1-5-6-7-8-9-10-11-12-13-17-55-26-16-14-15-25(18-26)39(54)44-31-34(51)33(50)27(19-45)57-40(31)60-38-29(21-47)58-41(32(36(38)53)43-24(4)49)59-37-28(20-46)56-22(2)30(35(37)52)42-23(3)48/h14-16,18,22,27-38,40-41,45-47,50-53H,5-13,17,19-21H2,1-4H3,(H,42,48)(H,43,49)(H,44,54)/t22-,27?,28?,29-,30+,31-,32?,33+,34?,35?,36?,37+,38+,40-,41-/m0/s1
• InChIKey: YAOYRTYYCYCJNO-AQZMQNKRSA-N
• XLogP: -0.87
• TPSA: 284.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.99
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-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-[(2S,3S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide (CID 118369961) is N-[(2S,3S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-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-[(2S,3S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-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-[(2S,3S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-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](O)C(CO)O[C@H]2O[C@H]2C(O)C(NC(C)=O)[C@H](O[C@@H]3C(CO)O[C@@H](C)[C@@H](NC(C)=O)C3O)O[C@H]2CO)c1.

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

The InChIKey is YAOYRTYYCYCJNO-AQZMQNKRSA-N. The full InChI is InChI=1S/C41H67N3O16/c1-5-6-7-8-9-10-11-12-13-17-55-26-16-14-15-25(18-26)39(54)44-31-34(51)33(50)27(19-45)57-40(31)60-38-29(21-47)58-41(32(36(38)53)43-24(4)49)59-37-28(20-46)56-22(2)30(35(37)52)42-23(3)48/h14-16,18,22,27-38,40-41,45-47,50-53H,5-13,17,19-21H2,1-4H3,(H,42,48)(H,43,49)(H,44,54)/t22-,27?,28?,29-,30+,31-,32?,33+,34?,35?,36?,37+,38+,40-,41-/m0/s1.

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

N-[(2S,3S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-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 857.99 g/mol, XLogP of -0.87, 22 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-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 118369961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).