[(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane

C66H86O12SSi2 — CID 11182421

IUPAC[(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane
SMILESCC(C)(C)[Si](OC[C@@]1(C)O[C@@]1(C[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@](C)(CCOCc6ccccc6)[C@@H](OCc6ccccc6)C[C@H]5O[C@H]4C[C@H]3O[C@H]2CC[C@@]1(C)O[Si](C)(C)C)S(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C66H86O12SSi2/c1-62(2,3)81(50-31-21-13-22-32-50,51-33-23-14-24-34-51)71-46-65(6)66(77-65,79(67,68)49-29-19-12-20-30-49)43-61-64(5,78-80(7,8)9)36-35-52-53(75-61)39-55-54(72-52)40-56-57(73-55)41-59-58(74-56)42-60(70-45-48-27-17-11-18-28-48)63(4,76-59)37-38-69-44-47-25-15-10-16-26-47/h10-34,52-61H,35-46H2,1-9H3/t52-,53+,54+,55-,56-,57+,58+,59-,60-,61-,63+,64+,65+,66-/m0/s1
InChIKeyYEFGIPKNCMIXRT-FIURSLSTSA-N
MW1159.64 g/mol
LogP11.28
Rot. Bonds19

About [(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane

[(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane (PubChem CID 11182421) has the molecular formula C66H86O12SSi2 and a molecular weight of 1159.64 g/mol. Its IUPAC name is [(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane
PubChem CID11182421
Molecular FormulaC66H86O12SSi2
Molecular Weight1159.64 g/mol
Exact Mass1158.54
IUPAC Name[(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane
SMILESCC(C)(C)[Si](OC[C@@]1(C)O[C@@]1(C[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@](C)(CCOCc6ccccc6)[C@@H](OCc6ccccc6)C[C@H]5O[C@H]4C[C@H]3O[C@H]2CC[C@@]1(C)O[Si](C)(C)C)S(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C66H86O12SSi2/c1-62(2,3)81(50-31-21-13-22-32-50,51-33-23-14-24-34-51)71-46-65(6)66(77-65,79(67,68)49-29-19-12-20-30-49)43-61-64(5,78-80(7,8)9)36-35-52-53(75-61)39-55-54(72-52)40-56-57(73-55)41-59-58(74-56)42-60(70-45-48-27-17-11-18-28-48)63(4,76-59)37-38-69-44-47-25-15-10-16-26-47/h10-34,52-61H,35-46H2,1-9H3/t52-,53+,54+,55-,56-,57+,58+,59-,60-,61-,63+,64+,65+,66-/m0/s1
InChIKeyYEFGIPKNCMIXRT-FIURSLSTSA-N
XLogP11.28
TPSA129.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.64
LogP ≤ 511.28
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane with MolForge

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Related Compounds

(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
CID 10795740
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethanol
CID 11193188
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 101267916
(2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one
CID 101399973
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol
CID 59483090
[1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate
CID 11205669
(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R,3R)-2-methyl-3-(2-phenylmethoxyethyl)oxiran-2-yl]propan-1-ol
CID 11752701
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane
CID 56946245
tert-butyl-[[(1R,3R,4R,5R,7R)-4-methyl-3-(phenylmethoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-diphenylsilane
CID 45379868
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844652
[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 132519314

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane?
The IUPAC name of [(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane (CID 11182421) is [(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane.
What is the SMILES notation for [(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane?
The canonical SMILES for [(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane is CC(C)(C)[Si](OC[C@@]1(C)O[C@@]1(C[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@](C)(CCOCc6ccccc6)[C@@H](OCc6ccccc6)C[C@H]5O[C@H]4C[C@H]3O[C@H]2CC[C@@]1(C)O[Si](C)(C)C)S(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane?
The InChIKey is YEFGIPKNCMIXRT-FIURSLSTSA-N. The full InChI is InChI=1S/C66H86O12SSi2/c1-62(2,3)81(50-31-21-13-22-32-50,51-33-23-14-24-34-51)71-46-65(6)66(77-65,79(67,68)49-29-19-12-20-30-49)43-61-64(5,78-80(7,8)9)36-35-52-53(75-61)39-55-54(72-52)40-56-57(73-55)41-59-58(74-56)42-60(70-45-48-27-17-11-18-28-48)63(4,76-59)37-38-69-44-47-25-15-10-16-26-47/h10-34,52-61H,35-46H2,1-9H3/t52-,53+,54+,55-,56-,57+,58+,59-,60-,61-,63+,64+,65+,66-/m0/s1.
What are the key properties of [(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane?
[(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane has a molecular weight of 1159.64 g/mol, XLogP of 11.28, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane is sourced from PubChem (CID 11182421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).