3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate

C61H64O18Si10 — CID 88860007

IUPAC3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate
SMILESCC(=O)OCCC[Si]1(C)O[Si]2(c3ccccc3)OC34O[Si](c5ccccc5)(O2)O[Si]2(c5ccccc5)O[Si](C)(CCCOC(C)=O)O[Si]5(c6ccccc6)O[Si](c6ccccc6)(O[Si](c6ccccc6)(O1)O[Si]3(c1ccccc1)O5)O[Si]4(c1ccccc1)O2
InChIInChI=1S/C61H64O18Si10/c1-51(62)64-47-29-49-80(3)68-84(55-35-17-7-18-36-55)66-61-67-85(76-84,56-37-19-8-20-38-56)77-86(57-39-21-9-22-40-57)70-81(4,50-30-48-65-52(2)63)71-88(59-43-25-11-26-44-59)74-82(61,53-31-13-5-14-32-53)73-87(69-80,58-41-23-10-24-42-58)78-89(79-88,60-45-27-12-28-46-60)75-83(61,72-86)54-33-15-6-16-34-54/h5-28,31-46H,29-30,47-50H2,1-4H3
InChIKeyUAUIRBCJQVGRLD-UHFFFAOYSA-N
MW1366.02 g/mol
LogP4.90
Rot. Bonds16

About 3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate

3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate (PubChem CID 88860007) has the molecular formula C61H64O18Si10 and a molecular weight of 1366.02 g/mol. Its IUPAC name is 3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate.

Molecular Properties

Compound Name3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate
PubChem CID88860007
Molecular FormulaC61H64O18Si10
Molecular Weight1366.02 g/mol
Exact Mass1364.18
IUPAC Name3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate
SMILESCC(=O)OCCC[Si]1(C)O[Si]2(c3ccccc3)OC34O[Si](c5ccccc5)(O2)O[Si]2(c5ccccc5)O[Si](C)(CCCOC(C)=O)O[Si]5(c6ccccc6)O[Si](c6ccccc6)(O[Si](c6ccccc6)(O1)O[Si]3(c1ccccc1)O5)O[Si]4(c1ccccc1)O2
InChIInChI=1S/C61H64O18Si10/c1-51(62)64-47-29-49-80(3)68-84(55-35-17-7-18-36-55)66-61-67-85(76-84,56-37-19-8-20-38-56)77-86(57-39-21-9-22-40-57)70-81(4,50-30-48-65-52(2)63)71-88(59-43-25-11-26-44-59)74-82(61,53-31-13-5-14-32-53)73-87(69-80,58-41-23-10-24-42-58)78-89(79-88,60-45-27-12-28-46-60)75-83(61,72-86)54-33-15-6-16-34-54/h5-28,31-46H,29-30,47-50H2,1-4H3
InChIKeyUAUIRBCJQVGRLD-UHFFFAOYSA-N
XLogP4.90
TPSA181.82 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001366.02
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate?
The IUPAC name of 3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate (CID 88860007) is 3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate.
What is the SMILES notation for 3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate?
The canonical SMILES for 3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate is CC(=O)OCCC[Si]1(C)O[Si]2(c3ccccc3)OC34O[Si](c5ccccc5)(O2)O[Si]2(c5ccccc5)O[Si](C)(CCCOC(C)=O)O[Si]5(c6ccccc6)O[Si](c6ccccc6)(O[Si](c6ccccc6)(O1)O[Si]3(c1ccccc1)O5)O[Si]4(c1ccccc1)O2.
What is the InChIKey of 3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate?
The InChIKey is UAUIRBCJQVGRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H64O18Si10/c1-51(62)64-47-29-49-80(3)68-84(55-35-17-7-18-36-55)66-61-67-85(76-84,56-37-19-8-20-38-56)77-86(57-39-21-9-22-40-57)70-81(4,50-30-48-65-52(2)63)71-88(59-43-25-11-26-44-59)74-82(61,53-31-13-5-14-32-53)73-87(69-80,58-41-23-10-24-42-58)78-89(79-88,60-45-27-12-28-46-60)75-83(61,72-86)54-33-15-6-16-34-54/h5-28,31-46H,29-30,47-50H2,1-4H3.
What are the key properties of 3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate?
3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate has a molecular weight of 1366.02 g/mol, XLogP of 4.90, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-acetyloxypropyl)-9,20-dimethyl-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosan-20-yl]propyl acetate is sourced from PubChem (CID 88860007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).