N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide

C46H76N8O26 — CID 72543885

About N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide

N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide (PubChem CID 72543885) has the molecular formula C46H76N8O26 and a molecular weight of 1157.14 g/mol. Its IUPAC name is N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide
• PubChem CID: 72543885
• Molecular Formula: C46H76N8O26
• Molecular Weight: 1157.14 g/mol
• Exact Mass: 1156.49
• IUPAC Name: N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide
• SMILES: O=C(CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)N[C@H]1[C@@H]2OC[C@H]3O[C@@H](OC[C@@H](O2)[C@@H](O)[C@@H]1O)[C@H](NC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)[C@@H](O)[C@@H]3O
• InChI: InChI=1S/C46H76N8O26/c55-19-25-33(59)39(65)41(67)45(77-25)73-15-13-71-11-9-69-7-5-53-17-23(49-51-53)1-3-29(57)47-31-37(63)35(61)27-22-76-44-32(38(64)36(62)28(80-44)21-75-43(31)79-27)48-30(58)4-2-24-18-54(52-50-24)6-8-70-10-12-72-14-16-74-46-42(68)40(66)34(60)26(20-56)78-46/h17-18,25-28,31-46,55-56,59-68H,1-16,19-22H2,(H,47,57)(H,48,58)/t25-,26-,27-,28-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46-/m1/s1
• InChIKey: DKBQGCUXBUPLET-NTBGZIKLSA-N
• XLogP: -9.96
• TPSA: 473.14 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.14
LogP ≤ 5	-9.96
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide?

The IUPAC name of N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide (CID 72543885) is N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide.

What is the SMILES notation for N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide?

The canonical SMILES for N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide is O=C(CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)N[C@H]1[C@@H]2OC[C@H]3O[C@@H](OC[C@@H](O2)[C@@H](O)[C@@H]1O)[C@H](NC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)[C@@H](O)[C@@H]3O.

What is the InChIKey of N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide?

The InChIKey is DKBQGCUXBUPLET-NTBGZIKLSA-N. The full InChI is InChI=1S/C46H76N8O26/c55-19-25-33(59)39(65)41(67)45(77-25)73-15-13-71-11-9-69-7-5-53-17-23(49-51-53)1-3-29(57)47-31-37(63)35(61)27-22-76-44-32(38(64)36(62)28(80-44)21-75-43(31)79-27)48-30(58)4-2-24-18-54(52-50-24)6-8-70-10-12-72-14-16-74-46-42(68)40(66)34(60)26(20-56)78-46/h17-18,25-28,31-46,55-56,59-68H,1-16,19-22H2,(H,47,57)(H,48,58)/t25-,26-,27-,28-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46-/m1/s1.

What are the key properties of N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide?

N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide has a molecular weight of 1157.14 g/mol, XLogP of -9.96, 30 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide is sourced from PubChem (CID 72543885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).