3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate

C56H98O13Si2 — CID 11434674

IUPAC3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)[Si](O[C@H]1C[C@H](CCCOC(=O)C(C)(C)C)O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@]6(C)C[C@]7(C)O[C@@H]8CCC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]8C[C@H]7O[C@H]6CC[C@H]5O[C@H]4C[C@@]3(C)O[C@@]12C)(C(C)C)C(C)C
InChIInChI=1S/C56H98O13Si2/c1-33(2)71(34(3)4,35(5)6)68-49-26-36(20-19-25-59-50(58)51(7,8)9)61-48-29-47-53(13,69-56(48,49)16)30-43-40(64-47)27-42-38(62-43)23-24-45-54(14,67-42)32-55(15)46(65-45)28-41-39(66-55)22-21-37(57)44(63-41)31-60-70(17,18)52(10,11)12/h33-36,38-49H,19-32H2,1-18H3/t36-,38+,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49-,53+,54+,55-,56+/m0/s1
InChIKeyPEZIGDYLYDKJEF-SNJFCGBCSA-N
MW1035.56 g/mol
LogP11.11
Rot. Bonds12

About 3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate

3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate (PubChem CID 11434674) has the molecular formula C56H98O13Si2 and a molecular weight of 1035.56 g/mol. Its IUPAC name is 3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate
PubChem CID11434674
Molecular FormulaC56H98O13Si2
Molecular Weight1035.56 g/mol
Exact Mass1034.65
IUPAC Name3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)[Si](O[C@H]1C[C@H](CCCOC(=O)C(C)(C)C)O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@]6(C)C[C@]7(C)O[C@@H]8CCC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]8C[C@H]7O[C@H]6CC[C@H]5O[C@H]4C[C@@]3(C)O[C@@]12C)(C(C)C)C(C)C
InChIInChI=1S/C56H98O13Si2/c1-33(2)71(34(3)4,35(5)6)68-49-26-36(20-19-25-59-50(58)51(7,8)9)61-48-29-47-53(13,69-56(48,49)16)30-43-40(64-47)27-42-38(62-43)23-24-45-54(14,67-42)32-55(15)46(65-45)28-41-39(66-55)22-21-37(57)44(63-41)31-60-70(17,18)52(10,11)12/h33-36,38-49H,19-32H2,1-18H3/t36-,38+,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49-,53+,54+,55-,56+/m0/s1
InChIKeyPEZIGDYLYDKJEF-SNJFCGBCSA-N
XLogP11.11
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.56
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(1S,3R,6S,7R,9S,12R,14S,17S,19R)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-15-one
CID 10930223
(1S,3R,6S,7R,9S,12R,14R,17S,19R)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-15-one
CID 11039470
(1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one
CID 11274191

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate (CID 11434674) is 3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate is CC(C)[Si](O[C@H]1C[C@H](CCCOC(=O)C(C)(C)C)O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@]6(C)C[C@]7(C)O[C@@H]8CCC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]8C[C@H]7O[C@H]6CC[C@H]5O[C@H]4C[C@@]3(C)O[C@@]12C)(C(C)C)C(C)C.
What is the InChIKey of 3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is PEZIGDYLYDKJEF-SNJFCGBCSA-N. The full InChI is InChI=1S/C56H98O13Si2/c1-33(2)71(34(3)4,35(5)6)68-49-26-36(20-19-25-59-50(58)51(7,8)9)61-48-29-47-53(13,69-56(48,49)16)30-43-40(64-47)27-42-38(62-43)23-24-45-54(14,67-42)32-55(15)46(65-45)28-41-39(66-55)22-21-37(57)44(63-41)31-60-70(17,18)52(10,11)12/h33-36,38-49H,19-32H2,1-18H3/t36-,38+,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49-,53+,54+,55-,56+/m0/s1.
What are the key properties of 3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate?
3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 1035.56 g/mol, XLogP of 11.11, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-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-29-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11434674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).