[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate

C51H94N2O8Si2 — CID 87803553

About [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate

[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate (PubChem CID 87803553) has the molecular formula C51H94N2O8Si2 and a molecular weight of 919.49 g/mol. Its IUPAC name is [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate
• PubChem CID: 87803553
• Molecular Formula: C51H94N2O8Si2
• Molecular Weight: 919.49 g/mol
• Exact Mass: 918.65
• IUPAC Name: [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate
• SMILES: CCC(O[Si](CC)(CC)C(C)C)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)C(C)C)CCC(C)C(OC(=O)N2CCCN(C(C)C)CC2)/C=C/C1C
• InChI: InChI=1S/C51H94N2O8Si2/c1-17-44(61-63(20-4,21-5)38(10)11)42(15)49-46(57-49)35-51(16,56)29-22-24-40(13)48-41(14)26-28-45(58-50(55)53-31-23-30-52(32-33-53)36(6)7)39(12)25-27-43(34-47(54)59-48)60-62(18-2,19-3)37(8)9/h22,24,26,28-29,36-39,41-46,48-49,56H,17-21,23,25,27,30-35H2,1-16H3/b28-26+,29-22+,40-24+
• InChIKey: KIKQTDUCZXWNQB-FALRHLHYSA-N
• XLogP: 11.85
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.49
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate?

The IUPAC name of [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate (CID 87803553) is [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate.

What is the SMILES notation for [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate?

The canonical SMILES for [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate is CCC(O[Si](CC)(CC)C(C)C)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)C(C)C)CCC(C)C(OC(=O)N2CCCN(C(C)C)CC2)/C=C/C1C.

What is the InChIKey of [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate?

The InChIKey is KIKQTDUCZXWNQB-FALRHLHYSA-N. The full InChI is InChI=1S/C51H94N2O8Si2/c1-17-44(61-63(20-4,21-5)38(10)11)42(15)49-46(57-49)35-51(16,56)29-22-24-40(13)48-41(14)26-28-45(58-50(55)53-31-23-30-52(32-33-53)36(6)7)39(12)25-27-43(34-47(54)59-48)60-62(18-2,19-3)37(8)9/h22,24,26,28-29,36-39,41-46,48-49,56H,17-21,23,25,27,30-35H2,1-16H3/b28-26+,29-22+,40-24+.

What are the key properties of [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate?

[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate has a molecular weight of 919.49 g/mol, XLogP of 11.85, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-7-[3-[3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-yl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 87803553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).