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

C30H42N2O8 — CID 99934319

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

[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 99934319) has the molecular formula C30H42N2O8 and a molecular weight of 558.67 g/mol. Its IUPAC name is [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
• PubChem CID: 99934319
• Molecular Formula: C30H42N2O8
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.29
• IUPAC Name: [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
• SMILES: COc1ccc(N2CCN(C(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)CC2)cc1
• InChI: InChI=1S/C30H42N2O8/c1-19-5-10-24-20(2)27(37-28-30(24)23(19)13-14-29(3,38-28)39-40-30)36-26(34)12-11-25(33)32-17-15-31(16-18-32)21-6-8-22(35-4)9-7-21/h6-9,19-20,23-24,27-28H,5,10-18H2,1-4H3/t19-,20-,23+,24+,27-,28-,29+,30-/m1/s1
• InChIKey: AXISLXOLACSPOR-UJKDZDEISA-N
• XLogP: 3.88
• TPSA: 96.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate (CID 99934319) is [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate.

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

The canonical SMILES for [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate is COc1ccc(N2CCN(C(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)CC2)cc1.

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

The InChIKey is AXISLXOLACSPOR-UJKDZDEISA-N. The full InChI is InChI=1S/C30H42N2O8/c1-19-5-10-24-20(2)27(37-28-30(24)23(19)13-14-29(3,38-28)39-40-30)36-26(34)12-11-25(33)32-17-15-31(16-18-32)21-6-8-22(35-4)9-7-21/h6-9,19-20,23-24,27-28H,5,10-18H2,1-4H3/t19-,20-,23+,24+,27-,28-,29+,30-/m1/s1.

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

[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 558.67 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 99934319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).