[(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate

C54H56N4O8 — CID 138963513

About [(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate

[(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate (PubChem CID 138963513) has the molecular formula C54H56N4O8 and a molecular weight of 889.06 g/mol. Its IUPAC name is [(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate.

Molecular Properties

• Compound Name: [(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate
• PubChem CID: 138963513
• Molecular Formula: C54H56N4O8
• Molecular Weight: 889.06 g/mol
• Exact Mass: 888.41
• IUPAC Name: [(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate
• SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)CCc2ccc(C(=O)OC3[C@H]([C@@H]4COC(C)(C)O4)O[C@H]4OC(C)(C)O[C@@H]34)cc2)cc1
• InChI: InChI=1S/C54H56N4O8/c1-8-13-45-56-46-32(2)28-37(50-55-40-16-11-12-17-41(40)57(50)7)29-42(46)58(45)30-34-20-23-35(24-21-34)38-14-9-10-15-39(38)43(59)27-22-33-18-25-36(26-19-33)51(60)62-48-47(44-31-61-53(3,4)64-44)63-52-49(48)65-54(5,6)66-52/h9-12,14-21,23-26,28-29,44,47-49,52H,8,13,22,27,30-31H2,1-7H3/t44-,47-,48?,49-,52-/m0/s1
• InChIKey: SJBJDCJMPWJENI-VTKBMLGUSA-N
• XLogP: 9.94
• TPSA: 125.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.06
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate?

The IUPAC name of [(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate (CID 138963513) is [(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate.

What is the SMILES notation for [(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate?

The canonical SMILES for [(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)CCc2ccc(C(=O)OC3[C@H]([C@@H]4COC(C)(C)O4)O[C@H]4OC(C)(C)O[C@@H]34)cc2)cc1.

What is the InChIKey of [(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate?

The InChIKey is SJBJDCJMPWJENI-VTKBMLGUSA-N. The full InChI is InChI=1S/C54H56N4O8/c1-8-13-45-56-46-32(2)28-37(50-55-40-16-11-12-17-41(40)57(50)7)29-42(46)58(45)30-34-20-23-35(24-21-34)38-14-9-10-15-39(38)43(59)27-22-33-18-25-36(26-19-33)51(60)62-48-47(44-31-61-53(3,4)64-44)63-52-49(48)65-54(5,6)66-52/h9-12,14-21,23-26,28-29,44,47-49,52H,8,13,22,27,30-31H2,1-7H3/t44-,47-,48?,49-,52-/m0/s1.

What are the key properties of [(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate?

[(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate has a molecular weight of 889.06 g/mol, XLogP of 9.94, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate is sourced from PubChem (CID 138963513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).