(1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane

C56H80O10SSi — CID 46894453

IUPAC(1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane
SMILESCCS[C@]12C[C@H]3O[C@@](C)(CCOCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@]3(C)O[C@@H]1CC[C@]1(C)O[C@@H]3C[C@@H]4O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]4O[C@@]3(C)C[C@H]1O2
InChIInChI=1S/C56H80O10SSi/c1-12-67-56-34-47-55(11,64-44(56)28-29-52(8)46(65-56)33-54(10)45(62-52)32-42-43(61-54)38-60-68(66-42,50(2,3)4)51(5,6)7)49(59-37-41-26-20-15-21-27-41)48(58-36-40-24-18-14-19-25-40)53(9,63-47)30-31-57-35-39-22-16-13-17-23-39/h13-27,42-49H,12,28-38H2,1-11H3/t42-,43+,44+,45+,46+,47+,48+,49-,52-,53-,54-,55+,56+/m0/s1
InChIKeyJWBNFTZLYDDKBR-WPQGNIMBSA-N
MW973.40 g/mol
LogP11.65
Rot. Bonds13

About (1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane

(1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane (PubChem CID 46894453) has the molecular formula C56H80O10SSi and a molecular weight of 973.40 g/mol. Its IUPAC name is (1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane.

Molecular Properties

Compound Name(1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane
PubChem CID46894453
Molecular FormulaC56H80O10SSi
Molecular Weight973.40 g/mol
Exact Mass972.52
IUPAC Name(1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane
SMILESCCS[C@]12C[C@H]3O[C@@](C)(CCOCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@]3(C)O[C@@H]1CC[C@]1(C)O[C@@H]3C[C@@H]4O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]4O[C@@]3(C)C[C@H]1O2
InChIInChI=1S/C56H80O10SSi/c1-12-67-56-34-47-55(11,64-44(56)28-29-52(8)46(65-56)33-54(10)45(62-52)32-42-43(61-54)38-60-68(66-42,50(2,3)4)51(5,6)7)49(59-37-41-26-20-15-21-27-41)48(58-36-40-24-18-14-19-25-40)53(9,63-47)30-31-57-35-39-22-16-13-17-23-39/h13-27,42-49H,12,28-38H2,1-11H3/t42-,43+,44+,45+,46+,47+,48+,49-,52-,53-,54-,55+,56+/m0/s1
InChIKeyJWBNFTZLYDDKBR-WPQGNIMBSA-N
XLogP11.65
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.40
LogP ≤ 511.65
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'}

Analyze (1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane?
The IUPAC name of (1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane (CID 46894453) is (1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane.
What is the SMILES notation for (1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane?
The canonical SMILES for (1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane is CCS[C@]12C[C@H]3O[C@@](C)(CCOCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@]3(C)O[C@@H]1CC[C@]1(C)O[C@@H]3C[C@@H]4O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]4O[C@@]3(C)C[C@H]1O2.
What is the InChIKey of (1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane?
The InChIKey is JWBNFTZLYDDKBR-WPQGNIMBSA-N. The full InChI is InChI=1S/C56H80O10SSi/c1-12-67-56-34-47-55(11,64-44(56)28-29-52(8)46(65-56)33-54(10)45(62-52)32-42-43(61-54)38-60-68(66-42,50(2,3)4)51(5,6)7)49(59-37-41-26-20-15-21-27-41)48(58-36-40-24-18-14-19-25-40)53(9,63-47)30-31-57-35-39-22-16-13-17-23-39/h13-27,42-49H,12,28-38H2,1-11H3/t42-,43+,44+,45+,46+,47+,48+,49-,52-,53-,54-,55+,56+/m0/s1.
What are the key properties of (1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane?
(1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane has a molecular weight of 973.40 g/mol, XLogP of 11.65, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,7S,8R,9S,10R,12R,15S,17R,19S,24R,26S)-21,21-ditert-butyl-3-ethylsulfanyl-7,10,15,26-tetramethyl-8,9-bis(phenylmethoxy)-7-(2-phenylmethoxyethyl)-2,6,11,16,20,22,25-heptaoxa-21-silahexacyclo[13.12.0.03,12.05,10.017,26.019,24]heptacosane is sourced from PubChem (CID 46894453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).