[(4Z)-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-methylpiperazine-1-carboxylate

C56H106N2O10Si3 — CID 23069848

IUPAC[(4Z)-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-methylpiperazine-1-carboxylate
SMILESCCOC(C)OC1(C)CCC(O[Si](CC)(CC)CC)CC(=O)OC(/C(C)=C/C=C/C(C)(CC2OC2C(C)C(CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)C(C)/C=C\C1OC(=O)N1CCN(C)CC1
InChIInChI=1S/C56H106N2O10Si3/c1-19-48(67-70(24-6,25-7)26-8)45(14)53-49(62-53)42-55(16,68-71(27-9,28-10)29-11)35-30-31-43(12)52-44(13)32-33-50(63-54(60)58-39-37-57(18)38-40-58)56(17,65-46(15)61-20-2)36-34-47(41-51(59)64-52)66-69(21-3,22-4)23-5/h30-33,35,44-50,52-53H,19-29,34,36-42H2,1-18H3/b33-32-,35-30+,43-31+
InChIKeyUSPFLBIHBQGJNF-DVXYUXCISA-N
MW1051.73 g/mol
LogP13.45
Rot. Bonds28

About [(4Z)-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-methylpiperazine-1-carboxylate

[(4Z)-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-methylpiperazine-1-carboxylate (PubChem CID 23069848) has the molecular formula C56H106N2O10Si3 and a molecular weight of 1051.73 g/mol. Its IUPAC name is [(4Z)-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-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(4Z)-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-methylpiperazine-1-carboxylate
PubChem CID23069848
Molecular FormulaC56H106N2O10Si3
Molecular Weight1051.73 g/mol
Exact Mass1050.72
IUPAC Name[(4Z)-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-methylpiperazine-1-carboxylate
SMILESCCOC(C)OC1(C)CCC(O[Si](CC)(CC)CC)CC(=O)OC(/C(C)=C/C=C/C(C)(CC2OC2C(C)C(CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)C(C)/C=C\C1OC(=O)N1CCN(C)CC1
InChIInChI=1S/C56H106N2O10Si3/c1-19-48(67-70(24-6,25-7)26-8)45(14)53-49(62-53)42-55(16,68-71(27-9,28-10)29-11)35-30-31-43(12)52-44(13)32-33-50(63-54(60)58-39-37-57(18)38-40-58)56(17,65-46(15)61-20-2)36-34-47(41-51(59)64-52)66-69(21-3,22-4)23-5/h30-33,35,44-50,52-53H,19-29,34,36-42H2,1-18H3/b33-32-,35-30+,43-31+
InChIKeyUSPFLBIHBQGJNF-DVXYUXCISA-N
XLogP13.45
TPSA117.76 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.73
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze [(4Z)-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-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-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-methylpiperazine-1-carboxylate?
The IUPAC name of [(4Z)-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-methylpiperazine-1-carboxylate (CID 23069848) is [(4Z)-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-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(4Z)-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-methylpiperazine-1-carboxylate?
The canonical SMILES for [(4Z)-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-methylpiperazine-1-carboxylate is CCOC(C)OC1(C)CCC(O[Si](CC)(CC)CC)CC(=O)OC(/C(C)=C/C=C/C(C)(CC2OC2C(C)C(CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)C(C)/C=C\C1OC(=O)N1CCN(C)CC1.
What is the InChIKey of [(4Z)-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-methylpiperazine-1-carboxylate?
The InChIKey is USPFLBIHBQGJNF-DVXYUXCISA-N. The full InChI is InChI=1S/C56H106N2O10Si3/c1-19-48(67-70(24-6,25-7)26-8)45(14)53-49(62-53)42-55(16,68-71(27-9,28-10)29-11)35-30-31-43(12)52-44(13)32-33-50(63-54(60)58-39-37-57(18)38-40-58)56(17,65-46(15)61-20-2)36-34-47(41-51(59)64-52)66-69(21-3,22-4)23-5/h30-33,35,44-50,52-53H,19-29,34,36-42H2,1-18H3/b33-32-,35-30+,43-31+.
What are the key properties of [(4Z)-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-methylpiperazine-1-carboxylate?
[(4Z)-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-methylpiperazine-1-carboxylate has a molecular weight of 1051.73 g/mol, XLogP of 13.45, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-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-methylpiperazine-1-carboxylate is sourced from PubChem (CID 23069848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).