[(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

C47H83N3O10Si — CID 140509076

IUPAC[(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-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)OC(=O)N(C)C)C(C)/C=C\C1OC(=O)N1CCN(C)CC1
InChIInChI=1S/C47H83N3O10Si/c1-15-39(56-45(52)48(12)13)36(9)44-40(55-44)31-33(6)21-20-22-34(7)43-35(8)23-24-41(57-46(53)50-29-27-49(14)28-30-50)47(11,59-37(10)54-16-2)26-25-38(32-42(51)58-43)60-61(17-3,18-4)19-5/h20-24,33,35-41,43-44H,15-19,25-32H2,1-14H3/b21-20+,24-23-,34-22+
InChIKeyXTYFIALEMXYEQN-QTWIMYKLSA-N
MW878.28 g/mol
LogP8.98
Rot. Bonds19

About [(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

[(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 140509076) has the molecular formula C47H83N3O10Si and a molecular weight of 878.28 g/mol. Its IUPAC name is [(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
PubChem CID140509076
Molecular FormulaC47H83N3O10Si
Molecular Weight878.28 g/mol
Exact Mass877.58
IUPAC Name[(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-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)OC(=O)N(C)C)C(C)/C=C\C1OC(=O)N1CCN(C)CC1
InChIInChI=1S/C47H83N3O10Si/c1-15-39(56-45(52)48(12)13)36(9)44-40(55-44)31-33(6)21-20-22-34(7)43-35(8)23-24-41(57-46(53)50-29-27-49(14)28-30-50)47(11,59-37(10)54-16-2)26-25-38(32-42(51)58-43)60-61(17-3,18-4)19-5/h20-24,33,35-41,43-44H,15-19,25-32H2,1-14H3/b21-20+,24-23-,34-22+
InChIKeyXTYFIALEMXYEQN-QTWIMYKLSA-N
XLogP8.98
TPSA128.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.28
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (CID 140509076) is [(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-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)OC(=O)N(C)C)C(C)/C=C\C1OC(=O)N1CCN(C)CC1.
What is the InChIKey of [(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is XTYFIALEMXYEQN-QTWIMYKLSA-N. The full InChI is InChI=1S/C47H83N3O10Si/c1-15-39(56-45(52)48(12)13)36(9)44-40(55-44)31-33(6)21-20-22-34(7)43-35(8)23-24-41(57-46(53)50-29-27-49(14)28-30-50)47(11,59-37(10)54-16-2)26-25-38(32-42(51)58-43)60-61(17-3,18-4)19-5/h20-24,33,35-41,43-44H,15-19,25-32H2,1-14H3/b21-20+,24-23-,34-22+.
What are the key properties of [(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
[(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 878.28 g/mol, XLogP of 8.98, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 140509076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).