[(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate

C58H108N2O10Si3 — CID 87220443

About [(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate

[(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate (PubChem CID 87220443) has the molecular formula C58H108N2O10Si3 and a molecular weight of 1077.76 g/mol. Its IUPAC name is [(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate
• PubChem CID: 87220443
• Molecular Formula: C58H108N2O10Si3
• Molecular Weight: 1077.76 g/mol
• Exact Mass: 1076.73
• IUPAC Name: [(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate
• SMILES: C=CCN1CCN(C(=O)OC2/C=C/C(C)C(/C(C)=C/C=C/C(C)(CC3OC3C(C)C(CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)OC(=O)CC(O[Si](CC)(CC)CC)CCC2(C)OC(C)OCC)CC1
• InChI: InChI=1S/C58H108N2O10Si3/c1-19-38-59-39-41-60(42-40-59)56(62)65-52-34-33-46(14)54(66-53(61)43-49(68-71(22-4,23-5)24-6)35-37-58(52,18)67-48(16)63-21-3)45(13)32-31-36-57(17,70-73(28-10,29-11)30-12)44-51-55(64-51)47(15)50(20-2)69-72(25-7,26-8)27-9/h19,31-34,36,46-52,54-55H,1,20-30,35,37-44H2,2-18H3/b34-33+,36-31+,45-32+
• InChIKey: FGIBQLBIPLBJRN-PXNXYVGRSA-N
• XLogP: 14.01
• TPSA: 117.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.76
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate?

The IUPAC name of [(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate (CID 87220443) is [(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate.

What is the SMILES notation for [(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate?

The canonical SMILES for [(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate is C=CCN1CCN(C(=O)OC2/C=C/C(C)C(/C(C)=C/C=C/C(C)(CC3OC3C(C)C(CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)OC(=O)CC(O[Si](CC)(CC)CC)CCC2(C)OC(C)OCC)CC1.

What is the InChIKey of [(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate?

The InChIKey is FGIBQLBIPLBJRN-PXNXYVGRSA-N. The full InChI is InChI=1S/C58H108N2O10Si3/c1-19-38-59-39-41-60(42-40-59)56(62)65-52-34-33-46(14)54(66-53(61)43-49(68-71(22-4,23-5)24-6)35-37-58(52,18)67-48(16)63-21-3)45(13)32-31-36-57(17,70-73(28-10,29-11)30-12)44-51-55(64-51)47(15)50(20-2)69-72(25-7,26-8)27-9/h19,31-34,36,46-52,54-55H,1,20-30,35,37-44H2,2-18H3/b34-33+,36-31+,45-32+.

What are the key properties of [(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate?

[(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate has a molecular weight of 1077.76 g/mol, XLogP of 14.01, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate is sourced from PubChem (CID 87220443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).