11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide

C51H95N5O12S — CID 73354444

About 11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide

11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide (PubChem CID 73354444) has the molecular formula C51H95N5O12S and a molecular weight of 1002.41 g/mol. Its IUPAC name is 11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide.

Molecular Properties

• Compound Name: 11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
• PubChem CID: 73354444
• Molecular Formula: C51H95N5O12S
• Molecular Weight: 1002.41 g/mol
• Exact Mass: 1001.67
• IUPAC Name: 11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C51H95N5O12S/c1-2-3-4-5-6-7-8-9-10-13-16-20-27-39(58)46(62)37(35-67-50-49(65)48(64)47(63)40(34-57)68-50)54-44(61)31-21-17-14-11-12-15-18-25-32-52-42(59)29-22-19-26-33-53-43(60)30-24-23-28-41-45-38(36-69-41)55-51(66)56-45/h37-41,45-50,57-58,62-65H,2-36H2,1H3,(H,52,59)(H,53,60)(H,54,61)(H2,55,56,66)/t37-,38-,39+,40-,41-,45-,46-,47-,48-,49-,50-/m0/s1
• InChIKey: FNXXMYDCHZIOGF-NBNYIDTQSA-N
• XLogP: 5.13
• TPSA: 268.27 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 42
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1002.41
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide?

The IUPAC name of 11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide (CID 73354444) is 11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide.

What is the SMILES notation for 11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide?

The canonical SMILES for 11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of 11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide?

The InChIKey is FNXXMYDCHZIOGF-NBNYIDTQSA-N. The full InChI is InChI=1S/C51H95N5O12S/c1-2-3-4-5-6-7-8-9-10-13-16-20-27-39(58)46(62)37(35-67-50-49(65)48(64)47(63)40(34-57)68-50)54-44(61)31-21-17-14-11-12-15-18-25-32-52-42(59)29-22-19-26-33-53-43(60)30-24-23-28-41-45-38(36-69-41)55-51(66)56-45/h37-41,45-50,57-58,62-65H,2-36H2,1H3,(H,52,59)(H,53,60)(H,54,61)(H2,55,56,66)/t37-,38-,39+,40-,41-,45-,46-,47-,48-,49-,50-/m0/s1.

What are the key properties of 11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide?

11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide has a molecular weight of 1002.41 g/mol, XLogP of 5.13, 42 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide is sourced from PubChem (CID 73354444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).