tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane

C52H64O8SSi — CID 10985768

IUPACtert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane
SMILESCCS[C@]12C[C@H]3O[C@H]4[C@@H](OCc5ccccc5)C[C@@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@@H]4C[C@@H]3OC1/C=C\C[C@@H]1O[C@H](c3ccccc3)OC[C@H]1O2
InChIInChI=1S/C52H64O8SSi/c1-5-61-52-34-46-43(57-48(52)30-18-29-42-47(60-52)36-54-50(59-42)38-22-12-7-13-23-38)33-45-49(58-46)44(53-35-37-20-10-6-11-21-37)32-39(56-45)24-19-31-55-62(51(2,3)4,40-25-14-8-15-26-40)41-27-16-9-17-28-41/h6-18,20-23,25-28,30,39,42-50H,5,19,24,29,31-36H2,1-4H3/b30-18-/t39-,42+,43+,44+,45-,46-,47-,48?,49+,50-,52-/m1/s1
InChIKeyMIQFIAVIKDSSGK-HLFRLEHLSA-N
MW877.23 g/mol
LogP9.31
Rot. Bonds13

About tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane (PubChem CID 10985768) has the molecular formula C52H64O8SSi and a molecular weight of 877.23 g/mol. Its IUPAC name is tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane
PubChem CID10985768
Molecular FormulaC52H64O8SSi
Molecular Weight877.23 g/mol
Exact Mass876.41
IUPAC Nametert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane
SMILESCCS[C@]12C[C@H]3O[C@H]4[C@@H](OCc5ccccc5)C[C@@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@@H]4C[C@@H]3OC1/C=C\C[C@@H]1O[C@H](c3ccccc3)OC[C@H]1O2
InChIInChI=1S/C52H64O8SSi/c1-5-61-52-34-46-43(57-48(52)30-18-29-42-47(60-52)36-54-50(59-42)38-22-12-7-13-23-38)33-45-49(58-46)44(53-35-37-20-10-6-11-21-37)32-39(56-45)24-19-31-55-62(51(2,3)4,40-25-14-8-15-26-40)41-27-16-9-17-28-41/h6-18,20-23,25-28,30,39,42-50H,5,19,24,29,31-36H2,1-4H3/b30-18-/t39-,42+,43+,44+,45-,46-,47-,48?,49+,50-,52-/m1/s1
InChIKeyMIQFIAVIKDSSGK-HLFRLEHLSA-N
XLogP9.31
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.23
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane (CID 10985768) is tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane is CCS[C@]12C[C@H]3O[C@H]4[C@@H](OCc5ccccc5)C[C@@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@@H]4C[C@@H]3OC1/C=C\C[C@@H]1O[C@H](c3ccccc3)OC[C@H]1O2.
What is the InChIKey of tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane?
The InChIKey is MIQFIAVIKDSSGK-HLFRLEHLSA-N. The full InChI is InChI=1S/C52H64O8SSi/c1-5-61-52-34-46-43(57-48(52)30-18-29-42-47(60-52)36-54-50(59-42)38-22-12-7-13-23-38)33-45-49(58-46)44(53-35-37-20-10-6-11-21-37)32-39(56-45)24-19-31-55-62(51(2,3)4,40-25-14-8-15-26-40)41-27-16-9-17-28-41/h6-18,20-23,25-28,30,39,42-50H,5,19,24,29,31-36H2,1-4H3/b30-18-/t39-,42+,43+,44+,45-,46-,47-,48?,49+,50-,52-/m1/s1.
What are the key properties of tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane?
tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane has a molecular weight of 877.23 g/mol, XLogP of 9.31, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(3S,5R,7R,9S,10S,12R,14R,16R,19R,21S,23Z)-14-ethylsulfanyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 10985768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).