[6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate

C99H164N10O27Si4 — CID 167651523

About [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate

[6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate (PubChem CID 167651523) has the molecular formula C99H164N10O27Si4 and a molecular weight of 2038.79 g/mol. Its IUPAC name is [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate
• PubChem CID: 167651523
• Molecular Formula: C99H164N10O27Si4
• Molecular Weight: 2038.79 g/mol
• Exact Mass: 2037.08
• IUPAC Name: [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate
• SMILES: CCC1OC(OCCCCC(=O)CCCOCCOCO[C@H]2C3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3O[C@H]2n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(C)C(C)C1OC(C)=O.CCC1OC(OCCCCC(=O)CCCOCCOCO[C@H]2C3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(C)C(C)C1OC(C)=O
• InChI: InChI=1S/C51H81N5O13Si2.C48H83N5O14Si2/c1-13-41-44(65-38(12)57)36(10)37(11)51(67-41)62-25-18-17-22-40(58)23-19-24-60-26-27-61-31-63-46-45-42(28-64-70(32(2)3,33(4)5)69-71(68-45,34(6)7)35(8)9)66-50(46)56-30-54-43-47(52-29-53-48(43)56)55-49(59)39-20-15-14-16-21-39;1-15-37-40(63-35(14)54)33(12)34(13)47(65-37)60-22-17-16-19-36(55)20-18-21-58-23-24-59-27-61-42-41-38(25-62-68(29(4)5,30(6)7)67-69(66-41,31(8)9)32(10)11)64-46(42)53-26-49-39-43(53)50-48(52-45(39)57)51-44(56)28(2)3/h14-16,20-21,29-30,32-37,41-42,44-46,50-51H,13,17-19,22-28,31H2,1-12H3,(H,52,53,55,59);26,28-34,37-38,40-42,46-47H,15-25,27H2,1-14H3,(H2,50,51,52,56,57)/t36?,37?,41?,42-,44?,45?,46+,50-,51?;33?,34?,37?,38-,40?,41?,42+,46-,47?/m11/s1
• InChIKey: QQLOEYDPBNMLGC-MOVFEEQWSA-N
• XLogP: 17.00
• TPSA: 418.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 50
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.79
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate?

The IUPAC name of [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate (CID 167651523) is [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate.

What is the SMILES notation for [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate?

The canonical SMILES for [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate is CCC1OC(OCCCCC(=O)CCCOCCOCO[C@H]2C3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3O[C@H]2n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(C)C(C)C1OC(C)=O.CCC1OC(OCCCCC(=O)CCCOCCOCO[C@H]2C3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(C)C(C)C1OC(C)=O.

What is the InChIKey of [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate?

The InChIKey is QQLOEYDPBNMLGC-MOVFEEQWSA-N. The full InChI is InChI=1S/C51H81N5O13Si2.C48H83N5O14Si2/c1-13-41-44(65-38(12)57)36(10)37(11)51(67-41)62-25-18-17-22-40(58)23-19-24-60-26-27-61-31-63-46-45-42(28-64-70(32(2)3,33(4)5)69-71(68-45,34(6)7)35(8)9)66-50(46)56-30-54-43-47(52-29-53-48(43)56)55-49(59)39-20-15-14-16-21-39;1-15-37-40(63-35(14)54)33(12)34(13)47(65-37)60-22-17-16-19-36(55)20-18-21-58-23-24-59-27-61-42-41-38(25-62-68(29(4)5,30(6)7)67-69(66-41,31(8)9)32(10)11)64-46(42)53-26-49-39-43(53)50-48(52-45(39)57)51-44(56)28(2)3/h14-16,20-21,29-30,32-37,41-42,44-46,50-51H,13,17-19,22-28,31H2,1-12H3,(H,52,53,55,59);26,28-34,37-38,40-42,46-47H,15-25,27H2,1-14H3,(H2,50,51,52,56,57)/t36?,37?,41?,42-,44?,45?,46+,50-,51?;33?,34?,37?,38-,40?,41?,42+,46-,47?/m11/s1.

What are the key properties of [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate?

[6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 2038.79 g/mol, XLogP of 17.00, 50 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-[8-[2-[[(6aR,8R,9S)-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-2-ethyl-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 167651523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).