[(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane

C71H100O9SSi3 — CID 51040778

IUPAC[(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane
SMILESCCS[C@@]12CC[C@]3(C)O[C@]4(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@H]4C[C@H]3O[C@H]1C[C@@]1(C)O[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C71H100O9SSi3/c1-17-81-71-44-43-67(11)60(46-61-68(12,79-67)47-57(78-82(15,16)64(2,3)4)58(75-61)50-73-83(65(5,6)7,53-35-25-19-26-36-53)54-37-27-20-28-38-54)76-63(71)48-69(13)62(77-71)45-59(72-49-52-33-23-18-24-34-52)70(14,80-69)51-74-84(66(8,9)10,55-39-29-21-30-40-55)56-41-31-22-32-42-56/h18-42,57-63H,17,43-51H2,1-16H3/t57-,58+,59+,60+,61-,62-,63-,67-,68+,69+,70-,71-/m0/s1
InChIKeyNTQCXBIHGJDJQP-HKPRDVTFSA-N
MW1213.90 g/mol
LogP13.93
Rot. Bonds17

About [(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane

[(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 51040778) has the molecular formula C71H100O9SSi3 and a molecular weight of 1213.90 g/mol. Its IUPAC name is [(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane
PubChem CID51040778
Molecular FormulaC71H100O9SSi3
Molecular Weight1213.90 g/mol
Exact Mass1212.64
IUPAC Name[(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane
SMILESCCS[C@@]12CC[C@]3(C)O[C@]4(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@H]4C[C@H]3O[C@H]1C[C@@]1(C)O[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C71H100O9SSi3/c1-17-81-71-44-43-67(11)60(46-61-68(12,79-67)47-57(78-82(15,16)64(2,3)4)58(75-61)50-73-83(65(5,6)7,53-35-25-19-26-36-53)54-37-27-20-28-38-54)76-63(71)48-69(13)62(77-71)45-59(72-49-52-33-23-18-24-34-52)70(14,80-69)51-74-84(66(8,9)10,55-39-29-21-30-40-55)56-41-31-22-32-42-56/h18-42,57-63H,17,43-51H2,1-16H3/t57-,58+,59+,60+,61-,62-,63-,67-,68+,69+,70-,71-/m0/s1
InChIKeyNTQCXBIHGJDJQP-HKPRDVTFSA-N
XLogP13.93
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.90
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane (CID 51040778) is [(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane is CCS[C@@]12CC[C@]3(C)O[C@]4(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@H]4C[C@H]3O[C@H]1C[C@@]1(C)O[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OCc3ccccc3)C[C@@H]1O2.
What is the InChIKey of [(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is NTQCXBIHGJDJQP-HKPRDVTFSA-N. The full InChI is InChI=1S/C71H100O9SSi3/c1-17-81-71-44-43-67(11)60(46-61-68(12,79-67)47-57(78-82(15,16)64(2,3)4)58(75-61)50-73-83(65(5,6)7,53-35-25-19-26-36-53)54-37-27-20-28-38-54)76-63(71)48-69(13)62(77-71)45-59(72-49-52-33-23-18-24-34-52)70(14,80-69)51-74-84(66(8,9)10,55-39-29-21-30-40-55)56-41-31-22-32-42-56/h18-42,57-63H,17,43-51H2,1-16H3/t57-,58+,59+,60+,61-,62-,63-,67-,68+,69+,70-,71-/m0/s1.
What are the key properties of [(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane?
[(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 1213.90 g/mol, XLogP of 13.93, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,7R,8S,10R,12S,15S,17S,19R,20S,22R)-7,20-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-15-ethylsulfanyl-10,12,20,22-tetramethyl-19-phenylmethoxy-2,6,11,16,21-pentaoxapentacyclo[13.8.0.03,12.05,10.017,22]tricosan-8-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 51040778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).