[(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane

C62H84O10SSi — CID 11205437

IUPAC[(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@@]1(C)O[C@@]2(C)C[C@@H](OCc3ccccc3)[C@](C)(CCOCc3ccccc3)O[C@@H]2C[C@@H]1OC(Sc1ccccc1)[C@H](C)C[C@@H]1O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@]2(C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C62H84O10SSi/c1-12-59(6)53(37-54-62(9,72-59)39-55(64-41-45-27-19-14-20-28-45)60(7,70-54)33-34-63-40-44-25-17-13-18-26-44)68-57(73-47-31-23-16-24-32-47)43(2)35-48-50(71-74(10,11)58(3,4)5)38-61(8)52(66-48)36-49-51(69-61)42-65-56(67-49)46-29-21-15-22-30-46/h12-32,43,48-57H,1,33-42H2,2-11H3/t43-,48+,49+,50-,51-,52-,53+,54-,55-,56-,57?,59-,60+,61+,62+/m1/s1
InChIKeyWNFSOGZIQLBGBK-RJIFHGSQSA-N
MW1049.50 g/mol
LogP13.59
Rot. Bonds19

About [(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane

[(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11205437) has the molecular formula C62H84O10SSi and a molecular weight of 1049.50 g/mol. Its IUPAC name is [(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11205437
Molecular FormulaC62H84O10SSi
Molecular Weight1049.50 g/mol
Exact Mass1048.56
IUPAC Name[(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@@]1(C)O[C@@]2(C)C[C@@H](OCc3ccccc3)[C@](C)(CCOCc3ccccc3)O[C@@H]2C[C@@H]1OC(Sc1ccccc1)[C@H](C)C[C@@H]1O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@]2(C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C62H84O10SSi/c1-12-59(6)53(37-54-62(9,72-59)39-55(64-41-45-27-19-14-20-28-45)60(7,70-54)33-34-63-40-44-25-17-13-18-26-44)68-57(73-47-31-23-16-24-32-47)43(2)35-48-50(71-74(10,11)58(3,4)5)38-61(8)52(66-48)36-49-51(69-61)42-65-56(67-49)46-29-21-15-22-30-46/h12-32,43,48-57H,1,33-42H2,2-11H3/t43-,48+,49+,50-,51-,52-,53+,54-,55-,56-,57?,59-,60+,61+,62+/m1/s1
InChIKeyWNFSOGZIQLBGBK-RJIFHGSQSA-N
XLogP13.59
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.50
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane (CID 11205437) is [(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane is C=C[C@@]1(C)O[C@@]2(C)C[C@@H](OCc3ccccc3)[C@](C)(CCOCc3ccccc3)O[C@@H]2C[C@@H]1OC(Sc1ccccc1)[C@H](C)C[C@@H]1O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@]2(C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is WNFSOGZIQLBGBK-RJIFHGSQSA-N. The full InChI is InChI=1S/C62H84O10SSi/c1-12-59(6)53(37-54-62(9,72-59)39-55(64-41-45-27-19-14-20-28-45)60(7,70-54)33-34-63-40-44-25-17-13-18-26-44)68-57(73-47-31-23-16-24-32-47)43(2)35-48-50(71-74(10,11)58(3,4)5)38-61(8)52(66-48)36-49-51(69-61)42-65-56(67-49)46-29-21-15-22-30-46/h12-32,43,48-57H,1,33-42H2,2-11H3/t43-,48+,49+,50-,51-,52-,53+,54-,55-,56-,57?,59-,60+,61+,62+/m1/s1.
What are the key properties of [(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane?
[(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 1049.50 g/mol, XLogP of 13.59, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6R,8S,10R,12S,13R)-12-[(2R)-3-[[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl]oxy]-2-methyl-3-phenylsulfanylpropyl]-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11205437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).