[(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate

C49H86N4O12Si — CID 89325472

About [(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate

[(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate (PubChem CID 89325472) has the molecular formula C49H86N4O12Si and a molecular weight of 951.33 g/mol. Its IUPAC name is [(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate.

Molecular Properties

• Compound Name: [(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate
• PubChem CID: 89325472
• Molecular Formula: C49H86N4O12Si
• Molecular Weight: 951.33 g/mol
• Exact Mass: 950.60
• IUPAC Name: [(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate
• SMILES: CCC(OC)C(C)C1OC1C(OC(=O)NCCN1CCOCC1)C(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)(O)C(OC(=O)NCCN2CCOCC2)/C=C/C1C
• InChI: InChI=1S/C49H86N4O12Si/c1-11-40(58-10)38(8)45-46(63-45)44(64-48(56)51-23-25-53-28-32-60-33-29-53)36(6)17-15-16-35(5)43-37(7)18-19-41(61-47(55)50-22-24-52-26-30-59-31-27-52)49(9,57)21-20-39(34-42(54)62-43)65-66(12-2,13-3)14-4/h15-19,36-41,43-46,57H,11-14,20-34H2,1-10H3,(H,50,55)(H,51,56)/b17-15+,19-18+,35-16+
• InChIKey: CCQPQIOQYCEHCD-LTGZDEPUSA-N
• XLogP: 6.24
• TPSA: 179.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.33
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate?

The IUPAC name of [(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate (CID 89325472) is [(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate.

What is the SMILES notation for [(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate?

The canonical SMILES for [(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate is CCC(OC)C(C)C1OC1C(OC(=O)NCCN1CCOCC1)C(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)(O)C(OC(=O)NCCN2CCOCC2)/C=C/C1C.

What is the InChIKey of [(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate?

The InChIKey is CCQPQIOQYCEHCD-LTGZDEPUSA-N. The full InChI is InChI=1S/C49H86N4O12Si/c1-11-40(58-10)38(8)45-46(63-45)44(64-48(56)51-23-25-53-28-32-60-33-29-53)36(6)17-15-16-35(5)43-37(7)18-19-41(61-47(55)50-22-24-52-26-30-59-31-27-52)49(9,57)21-20-39(34-42(54)62-43)65-66(12-2,13-3)14-4/h15-19,36-41,43-46,57H,11-14,20-34H2,1-10H3,(H,50,55)(H,51,56)/b17-15+,19-18+,35-16+.

What are the key properties of [(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate?

[(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate has a molecular weight of 951.33 g/mol, XLogP of 6.24, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-7-hydroxy-2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-(2-morpholin-4-ylethylcarbamoyloxy)hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate is sourced from PubChem (CID 89325472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).