benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate

C58H91NO14Si — CID 131719518

About benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate

benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate (PubChem CID 131719518) has the molecular formula C58H91NO14Si and a molecular weight of 1054.44 g/mol. Its IUPAC name is benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate
• PubChem CID: 131719518
• Molecular Formula: C58H91NO14Si
• Molecular Weight: 1054.44 g/mol
• Exact Mass: 1053.62
• IUPAC Name: benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate
• SMILES: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)(CC(=O)OCc4ccccc4)C(OC)C3)C(C)C(O[Si](C)(C)C(C)(C)C)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C58H91NO14Si/c1-15-43-28-36(2)27-37(3)29-47(67-10)52-48(68-11)31-39(5)58(66,72-52)53(62)54(63)59-26-20-19-23-44(59)55(64)71-51(40(6)46(33-45(43)60)73-74(13,14)56(7,8)9)38(4)30-42-24-25-57(65,49(32-42)69-12)34-50(61)70-35-41-21-17-16-18-22-41/h16-18,21-22,28,30,37,39-40,42-44,46-49,51-52,65-66H,15,19-20,23-27,29,31-35H2,1-14H3
• InChIKey: HMPNPZYURCQIPV-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 193.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.44
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate?

The IUPAC name of benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate (CID 131719518) is benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate.

What is the SMILES notation for benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate?

The canonical SMILES for benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate is CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)(CC(=O)OCc4ccccc4)C(OC)C3)C(C)C(O[Si](C)(C)C(C)(C)C)CC1=O)C(C)CC2OC.

What is the InChIKey of benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate?

The InChIKey is HMPNPZYURCQIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H91NO14Si/c1-15-43-28-36(2)27-37(3)29-47(67-10)52-48(68-11)31-39(5)58(66,72-52)53(62)54(63)59-26-20-19-23-44(59)55(64)71-51(40(6)46(33-45(43)60)73-74(13,14)56(7,8)9)38(4)30-42-24-25-57(65,49(32-42)69-12)34-50(61)70-35-41-21-17-16-18-22-41/h16-18,21-22,28,30,37,39-40,42-44,46-49,51-52,65-66H,15,19-20,23-27,29,31-35H2,1-14H3.

What are the key properties of benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate?

benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate has a molecular weight of 1054.44 g/mol, XLogP of 9.01, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-1-hydroxy-2-methoxycyclohexyl]acetate is sourced from PubChem (CID 131719518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).