[3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate

C80H86N2O20Si2 — CID 166050272

About [3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate

[3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate (PubChem CID 166050272) has the molecular formula C80H86N2O20Si2 and a molecular weight of 1451.73 g/mol. Its IUPAC name is [3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate.

Molecular Properties

• Compound Name: [3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate
• PubChem CID: 166050272
• Molecular Formula: C80H86N2O20Si2
• Molecular Weight: 1451.73 g/mol
• Exact Mass: 1450.53
• IUPAC Name: [3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate
• SMILES: COCC(C(=O)OC1CCCC(C[Si](OC)(OC)OC)C1)N1C(=O)c2cc(Oc3ccc(C)cc3)c3c4c(Oc5ccc(C)cc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7c(Oc8ccc(C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(COC)C(=O)OC1CCCC(C[Si](OC)(OC)OC)C1)C5=O
• InChI: InChI=1S/C80H86N2O20Si2/c1-45-19-27-51(28-20-45)97-63-37-57-67-58(76(84)81(75(57)83)61(41-89-5)79(87)101-55-17-13-15-49(35-55)43-103(91-7,92-8)93-9)39-65(99-53-31-23-47(3)24-32-53)71-72-66(100-54-33-25-48(4)26-34-54)40-60-68-59(38-64(70(74(68)72)69(63)73(67)71)98-52-29-21-46(2)22-30-52)77(85)82(78(60)86)62(42-90-6)80(88)102-56-18-14-16-50(36-56)44-104(94-10,95-11)96-12/h19-34,37-40,49-50,55-56,61-62H,13-18,35-36,41-44H2,1-12H3
• InChIKey: JSLINUMVSMZBDS-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 238.12 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.73
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate?

The IUPAC name of [3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate (CID 166050272) is [3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate.

What is the SMILES notation for [3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate?

The canonical SMILES for [3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate is COCC(C(=O)OC1CCCC(C[Si](OC)(OC)OC)C1)N1C(=O)c2cc(Oc3ccc(C)cc3)c3c4c(Oc5ccc(C)cc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7c(Oc8ccc(C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(COC)C(=O)OC1CCCC(C[Si](OC)(OC)OC)C1)C5=O.

What is the InChIKey of [3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate?

The InChIKey is JSLINUMVSMZBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H86N2O20Si2/c1-45-19-27-51(28-20-45)97-63-37-57-67-58(76(84)81(75(57)83)61(41-89-5)79(87)101-55-17-13-15-49(35-55)43-103(91-7,92-8)93-9)39-65(99-53-31-23-47(3)24-32-53)71-72-66(100-54-33-25-48(4)26-34-54)40-60-68-59(38-64(70(74(68)72)69(63)73(67)71)98-52-29-21-46(2)22-30-52)77(85)82(78(60)86)62(42-90-6)80(88)102-56-18-14-16-50(36-56)44-104(94-10,95-11)96-12/h19-34,37-40,49-50,55-56,61-62H,13-18,35-36,41-44H2,1-12H3.

What are the key properties of [3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate?

[3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate has a molecular weight of 1451.73 g/mol, XLogP of 15.32, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(trimethoxysilylmethyl)cyclohexyl] 3-methoxy-2-[18-[3-methoxy-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypropan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate is sourced from PubChem (CID 166050272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).