tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane

C80H138O12Si5 — CID 11170866

IUPACtert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]2(C)O[C@@]3(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1CC1=CCC[C@@H]2O[C@@H]3C[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)C=C[C@H]4O[C@@]3(C)C[C@@]2(C)O1
InChIInChI=1S/C80H138O12Si5/c1-28-95(29-2,30-3)89-66-53-77(20)69(52-70-80(23,91-77)71(90-96(56(4)5,57(6)7)58(8)9)50-59(83-70)40-38-48-81-97(75(16,17)18,61-41-33-31-34-42-61)62-43-35-32-36-44-62)84-64(66)49-60-39-37-45-67-78(21,87-60)55-79(22)68(86-67)51-65-63(88-79)46-47-76(19,92-94(26,27)74(13,14)15)72(85-65)54-82-93(24,25)73(10,11)12/h31-36,39,41-44,46-47,56-59,63-72H,28-30,37-38,40,45,48-55H2,1-27H3/t59-,63+,64+,65-,66-,67-,68+,69-,70+,71-,72+,76-,77+,78+,79-,80+/m0/s1
InChIKeyKXEZABBWVSYCAD-XXASUECZSA-N
MW1432.40 g/mol
LogP19.22
Rot. Bonds24

About tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane (PubChem CID 11170866) has the molecular formula C80H138O12Si5 and a molecular weight of 1432.40 g/mol. Its IUPAC name is tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
PubChem CID11170866
Molecular FormulaC80H138O12Si5
Molecular Weight1432.40 g/mol
Exact Mass1430.90
IUPAC Nametert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]2(C)O[C@@]3(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1CC1=CCC[C@@H]2O[C@@H]3C[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)C=C[C@H]4O[C@@]3(C)C[C@@]2(C)O1
InChIInChI=1S/C80H138O12Si5/c1-28-95(29-2,30-3)89-66-53-77(20)69(52-70-80(23,91-77)71(90-96(56(4)5,57(6)7)58(8)9)50-59(83-70)40-38-48-81-97(75(16,17)18,61-41-33-31-34-42-61)62-43-35-32-36-44-62)84-64(66)49-60-39-37-45-67-78(21,87-60)55-79(22)68(86-67)51-65-63(88-79)46-47-76(19,92-94(26,27)74(13,14)15)72(85-65)54-82-93(24,25)73(10,11)12/h31-36,39,41-44,46-47,56-59,63-72H,28-30,37-38,40,45,48-55H2,1-27H3/t59-,63+,64+,65-,66-,67-,68+,69-,70+,71-,72+,76-,77+,78+,79-,80+/m0/s1
InChIKeyKXEZABBWVSYCAD-XXASUECZSA-N
XLogP19.22
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.40
LogP ≤ 519.22
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane with MolForge

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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
[(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
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
[(2R,3S,4aR,6S,7R,8aS)-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2-[[(1R,3S,8R,10S,12R,13S)-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-5-en-6-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane
CID 15201959
(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
CID 134859342
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
tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
CID 10855313
[(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane
CID 10876493
3-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propan-1-ol
CID 10887252
4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol
CID 10887284
tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane
CID 10887541

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane (CID 11170866) is tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane is CC[Si](CC)(CC)O[C@H]1C[C@@]2(C)O[C@@]3(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1CC1=CCC[C@@H]2O[C@@H]3C[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)C=C[C@H]4O[C@@]3(C)C[C@@]2(C)O1.
What is the InChIKey of tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?
The InChIKey is KXEZABBWVSYCAD-XXASUECZSA-N. The full InChI is InChI=1S/C80H138O12Si5/c1-28-95(29-2,30-3)89-66-53-77(20)69(52-70-80(23,91-77)71(90-96(56(4)5,57(6)7)58(8)9)50-59(83-70)40-38-48-81-97(75(16,17)18,61-41-33-31-34-42-61)62-43-35-32-36-44-62)84-64(66)49-60-39-37-45-67-78(21,87-60)55-79(22)68(86-67)51-65-63(88-79)46-47-76(19,92-94(26,27)74(13,14)15)72(85-65)54-82-93(24,25)73(10,11)12/h31-36,39,41-44,46-47,56-59,63-72H,28-30,37-38,40,45,48-55H2,1-27H3/t59-,63+,64+,65-,66-,67-,68+,69-,70+,71-,72+,76-,77+,78+,79-,80+/m0/s1.
What are the key properties of tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?
tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane has a molecular weight of 1432.40 g/mol, XLogP of 19.22, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(1R,3R,4S,6S,8R,10S,12R,13S)-12-[[(1R,3S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-6,14-dien-7-yl]methyl]-1,3-dimethyl-13-triethylsilyloxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 11170866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).