methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate

C54H76N4O6 — CID 146341516

About methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate

methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate (PubChem CID 146341516) has the molecular formula C54H76N4O6 and a molecular weight of 877.22 g/mol. Its IUPAC name is methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate
• PubChem CID: 146341516
• Molecular Formula: C54H76N4O6
• Molecular Weight: 877.22 g/mol
• Exact Mass: 876.58
• IUPAC Name: methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate
• SMILES: COC(=O)CN1CCN(C2CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)C(=O)C(N4CCN(CC(=O)OC)CC4)CC3(C)C)=C(C)C2=O)CC1
• InChI: InChI=1S/C54H76N4O6/c1-39(19-15-21-41(3)23-25-45-43(5)51(61)47(35-53(45,7)8)57-31-27-55(28-32-57)37-49(59)63-11)17-13-14-18-40(2)20-16-22-42(4)24-26-46-44(6)52(62)48(36-54(46,9)10)58-33-29-56(30-34-58)38-50(60)64-12/h13-26,47-48H,27-38H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,39-17+,40-18+,41-21+,42-22+
• InChIKey: QLOYNUWGUKDBOJ-MZOVBOOUSA-N
• XLogP: 8.50
• TPSA: 99.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.22
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate?

The IUPAC name of methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate (CID 146341516) is methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate is COC(=O)CN1CCN(C2CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)C(=O)C(N4CCN(CC(=O)OC)CC4)CC3(C)C)=C(C)C2=O)CC1.

What is the InChIKey of methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate?

The InChIKey is QLOYNUWGUKDBOJ-MZOVBOOUSA-N. The full InChI is InChI=1S/C54H76N4O6/c1-39(19-15-21-41(3)23-25-45-43(5)51(61)47(35-53(45,7)8)57-31-27-55(28-32-57)37-49(59)63-11)17-13-14-18-40(2)20-16-22-42(4)24-26-46-44(6)52(62)48(36-54(46,9)10)58-33-29-56(30-34-58)38-50(60)64-12/h13-26,47-48H,27-38H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,39-17+,40-18+,41-21+,42-22+.

What are the key properties of methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate?

methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate has a molecular weight of 877.22 g/mol, XLogP of 8.50, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 146341516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).