[(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate

C36H46N2O7 — CID 99934271

About [(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate

[(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 99934271) has the molecular formula C36H46N2O7 and a molecular weight of 618.77 g/mol. Its IUPAC name is [(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate
• PubChem CID: 99934271
• Molecular Formula: C36H46N2O7
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.33
• IUPAC Name: [(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate
• SMILES: C[C@H]1[C@@H](OC(=O)CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)O[C@@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3
• InChI: InChI=1S/C36H46N2O7/c1-24-14-15-29-25(2)33(42-34-36(29)28(24)18-19-35(3,43-34)44-45-36)41-31(40)17-16-30(39)37-20-22-38(23-21-37)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-13,24-25,28-29,32-34H,14-23H2,1-3H3/t24-,25-,28-,29-,33+,34-,35+,36-/m1/s1
• InChIKey: CXEJHJXCKOQGRK-XYFDQZCYSA-N
• XLogP: 5.45
• TPSA: 86.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate?

The IUPAC name of [(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate (CID 99934271) is [(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate.

What is the SMILES notation for [(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate?

The canonical SMILES for [(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate is C[C@H]1[C@@H](OC(=O)CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)O[C@@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3.

What is the InChIKey of [(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate?

The InChIKey is CXEJHJXCKOQGRK-XYFDQZCYSA-N. The full InChI is InChI=1S/C36H46N2O7/c1-24-14-15-29-25(2)33(42-34-36(29)28(24)18-19-35(3,43-34)44-45-36)41-31(40)17-16-30(39)37-20-22-38(23-21-37)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-13,24-25,28-29,32-34H,14-23H2,1-3H3/t24-,25-,28-,29-,33+,34-,35+,36-/m1/s1.

What are the key properties of [(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate?

[(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 618.77 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 99934271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).