[(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C39H59BrN2O5S — CID 11851859

About [(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

[(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 11851859) has the molecular formula C39H59BrN2O5S and a molecular weight of 747.88 g/mol. Its IUPAC name is [(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

• Compound Name: [(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
• PubChem CID: 11851859
• Molecular Formula: C39H59BrN2O5S
• Molecular Weight: 747.88 g/mol
• Exact Mass: 746.33
• IUPAC Name: [(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
• SMILES: C=C1CC[C@H](OC(=O)CBr)C/C1=C/C=C1\CCCC2(C)C1CC[C@@H]2[C@@H](C)CCCC(C)(C)OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C39H59BrN2O5S/c1-25-14-17-29(46-35(44)23-40)22-28(25)16-15-27-11-9-21-39(5)30(18-19-31(27)39)26(2)10-8-20-38(3,4)47-34(43)13-7-6-12-33-36-32(24-48-33)41-37(45)42-36/h15-16,26,29-33,36H,1,6-14,17-24H2,2-5H3,(H2,41,42,45)/b27-15+,28-16-/t26-,29-,30+,31?,32-,33-,36-,39?/m0/s1
• InChIKey: AXKIFNKYKXVQRW-RSSZQQRZSA-N
• XLogP: 8.96
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.88
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The IUPAC name of [(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 11851859) is [(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

What is the SMILES notation for [(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The canonical SMILES for [(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is C=C1CC[C@H](OC(=O)CBr)C/C1=C/C=C1\CCCC2(C)C1CC[C@@H]2[C@@H](C)CCCC(C)(C)OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of [(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The InChIKey is AXKIFNKYKXVQRW-RSSZQQRZSA-N. The full InChI is InChI=1S/C39H59BrN2O5S/c1-25-14-17-29(46-35(44)23-40)22-28(25)16-15-27-11-9-21-39(5)30(18-19-31(27)39)26(2)10-8-20-38(3,4)47-34(43)13-7-6-12-33-36-32(24-48-33)41-37(45)42-36/h15-16,26,29-33,36H,1,6-14,17-24H2,2-5H3,(H2,41,42,45)/b27-15+,28-16-/t26-,29-,30+,31?,32-,33-,36-,39?/m0/s1.

What are the key properties of [(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

[(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 747.88 g/mol, XLogP of 8.96, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-(2-bromoacetyl)oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 11851859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).