tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane

C56H84O11SSi — CID 134882499

IUPACtert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane
SMILESCCS[C@]12C[C@H]3O[C@H]4CC[C@@H](OCc5ccccc5)[C@](C)(CCCOCc5ccccc5)O[C@@H]4C[C@@H]3O[C@@H]1C[C@@H]1O[C@@H]3CC[C@@H]4O[C@@H]5C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[C@H]5C[C@H]4O[C@@]3(C)C[C@H]1O2
InChIInChI=1S/C56H84O11SSi/c1-10-68-56-33-48-44(30-46-40(61-48)22-24-50(58-35-38-20-15-12-16-21-38)54(6,64-46)26-17-27-57-34-37-18-13-11-14-19-37)63-52(56)31-45-49(66-56)32-55(7)51(62-45)25-23-39-47(65-55)29-42-43(60-39)28-41(36(2)59-42)67-69(8,9)53(3,4)5/h11-16,18-21,36,39-52H,10,17,22-35H2,1-9H3/t36-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,50-,51-,52-,54+,55+,56-/m1/s1
InChIKeyHRWZBHIXQHAFCN-KSCFHYRSSA-N
MW993.43 g/mol
LogP10.88
Rot. Bonds13

About tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane

tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane (PubChem CID 134882499) has the molecular formula C56H84O11SSi and a molecular weight of 993.43 g/mol. Its IUPAC name is tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane
PubChem CID134882499
Molecular FormulaC56H84O11SSi
Molecular Weight993.43 g/mol
Exact Mass992.55
IUPAC Nametert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane
SMILESCCS[C@]12C[C@H]3O[C@H]4CC[C@@H](OCc5ccccc5)[C@](C)(CCCOCc5ccccc5)O[C@@H]4C[C@@H]3O[C@@H]1C[C@@H]1O[C@@H]3CC[C@@H]4O[C@@H]5C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[C@H]5C[C@H]4O[C@@]3(C)C[C@H]1O2
InChIInChI=1S/C56H84O11SSi/c1-10-68-56-33-48-44(30-46-40(61-48)22-24-50(58-35-38-20-15-12-16-21-38)54(6,64-46)26-17-27-57-34-37-18-13-11-14-19-37)63-52(56)31-45-49(66-56)32-55(7)51(62-45)25-23-39-47(65-55)29-42-43(60-39)28-41(36(2)59-42)67-69(8,9)53(3,4)5/h11-16,18-21,36,39-52H,10,17,22-35H2,1-9H3/t36-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,50-,51-,52-,54+,55+,56-/m1/s1
InChIKeyHRWZBHIXQHAFCN-KSCFHYRSSA-N
XLogP10.88
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.43
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl-[[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(Z)-hept-1-enyl]-3,5,10,24,26-pentamethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-10-yl]oxy]-dimethylsilane
CID 44318552
[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate
CID 11182281
[(1R,3S,5R,7R,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane
CID 11263423
tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane
CID 11355039
[(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane
CID 11378402
tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane
CID 11468975
(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene
CID 11650699
(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane
CID 11787656
tert-butyl-[3-[(1R,3S,5S,6S,8S,10S,11R,13R,14S)-8-ethylsulfanyl-10-(methoxymethoxy)-5,13-dimethyl-14-phenylmethoxy-13-(phenylmethoxymethyl)-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propoxy]-diphenylsilane
CID 44195618
[(2S,3S,5R,6R)-3-[(1S,3R,8R,9R,10S,14S)-6,6-ditert-butyl-12,12-dimethyl-9-tri(propan-2-yl)silyloxy-2,5,7,11,13-pentaoxa-6-silatricyclo[8.4.0.03,8]tetradecan-14-yl]-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methanol
CID 102215803
(1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol
CID 134930701
triethyl-[[(1R,3S,5R,7R,9S,10S,12R,14S,17S)-3-methyl-15-methylidene-9-phenylmethoxy-5-(phenylmethoxymethyl)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-14-yl]oxy]silane
CID 146167782

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane (CID 134882499) is tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane is CCS[C@]12C[C@H]3O[C@H]4CC[C@@H](OCc5ccccc5)[C@](C)(CCCOCc5ccccc5)O[C@@H]4C[C@@H]3O[C@@H]1C[C@@H]1O[C@@H]3CC[C@@H]4O[C@@H]5C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[C@H]5C[C@H]4O[C@@]3(C)C[C@H]1O2.
What is the InChIKey of tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane?
The InChIKey is HRWZBHIXQHAFCN-KSCFHYRSSA-N. The full InChI is InChI=1S/C56H84O11SSi/c1-10-68-56-33-48-44(30-46-40(61-48)22-24-50(58-35-38-20-15-12-16-21-38)54(6,64-46)26-17-27-57-34-37-18-13-11-14-19-37)63-52(56)31-45-49(66-56)32-55(7)51(62-45)25-23-39-47(65-55)29-42-43(60-39)28-41(36(2)59-42)67-69(8,9)53(3,4)5/h11-16,18-21,36,39-52H,10,17,22-35H2,1-9H3/t36-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,50-,51-,52-,54+,55+,56-/m1/s1.
What are the key properties of tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane?
tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane has a molecular weight of 993.43 g/mol, XLogP of 10.88, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]-dimethylsilane is sourced from PubChem (CID 134882499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).