(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one

C85H126O11Si4 — CID 158744455

IUPAC(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one
SMILESC=C1CC2/C=C/C(O[Si](CC)(CC)CC)C[C@H]3O[C@H]4[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H]5O[C@H](CC[C@@H]5O[C@H]4[C@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)CC3[C@H](CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]3C
InChIInChI=1S/C85H126O11Si4/c1-20-98(21-2,22-3)94-66-44-43-63-51-59(6)72(88-63)47-45-64-50-58(5)60(7)75(89-64)55-76-71(61(8)74(91-76)49-57(4)56-87-97(18,19)83(9,10)11)53-62(86)52-65-46-48-73-78(90-65)82(96-100(85(15,16)17,69-39-31-25-32-40-69)70-41-33-26-34-42-70)81-80(92-73)79(77(54-66)93-81)95-99(84(12,13)14,67-35-27-23-28-36-67)68-37-29-24-30-38-68/h23-44,57-58,61,63-66,71-82H,6-7,20-22,45-56H2,1-5,8-19H3/b44-43+/t57-,58+,61+,63?,64-,65+,66?,71?,72?,73-,74+,75?,76-,77+,78-,79-,80-,81+,82-/m0/s1
InChIKeyNAGFUCVOSYENBZ-IUUSNSNJSA-N
MW1436.28 g/mol
LogP16.96
Rot. Bonds18

About (1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one

(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one (PubChem CID 158744455) has the molecular formula C85H126O11Si4 and a molecular weight of 1436.28 g/mol. Its IUPAC name is (1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one.

Molecular Properties

Compound Name(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one
PubChem CID158744455
Molecular FormulaC85H126O11Si4
Molecular Weight1436.28 g/mol
Exact Mass1434.84
IUPAC Name(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one
SMILESC=C1CC2/C=C/C(O[Si](CC)(CC)CC)C[C@H]3O[C@H]4[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H]5O[C@H](CC[C@@H]5O[C@H]4[C@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)CC3[C@H](CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]3C
InChIInChI=1S/C85H126O11Si4/c1-20-98(21-2,22-3)94-66-44-43-63-51-59(6)72(88-63)47-45-64-50-58(5)60(7)75(89-64)55-76-71(61(8)74(91-76)49-57(4)56-87-97(18,19)83(9,10)11)53-62(86)52-65-46-48-73-78(90-65)82(96-100(85(15,16)17,69-39-31-25-32-40-69)70-41-33-26-34-42-70)81-80(92-73)79(77(54-66)93-81)95-99(84(12,13)14,67-35-27-23-28-36-67)68-37-29-24-30-38-68/h23-44,57-58,61,63-66,71-82H,6-7,20-22,45-56H2,1-5,8-19H3/b44-43+/t57-,58+,61+,63?,64-,65+,66?,71?,72?,73-,74+,75?,76-,77+,78-,79-,80-,81+,82-/m0/s1
InChIKeyNAGFUCVOSYENBZ-IUUSNSNJSA-N
XLogP16.96
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.28
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one?
The IUPAC name of (1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one (CID 158744455) is (1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one.
What is the SMILES notation for (1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one?
The canonical SMILES for (1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one is C=C1CC2/C=C/C(O[Si](CC)(CC)CC)C[C@H]3O[C@H]4[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H]5O[C@H](CC[C@@H]5O[C@H]4[C@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)CC3[C@H](CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]3C.
What is the InChIKey of (1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one?
The InChIKey is NAGFUCVOSYENBZ-IUUSNSNJSA-N. The full InChI is InChI=1S/C85H126O11Si4/c1-20-98(21-2,22-3)94-66-44-43-63-51-59(6)72(88-63)47-45-64-50-58(5)60(7)75(89-64)55-76-71(61(8)74(91-76)49-57(4)56-87-97(18,19)83(9,10)11)53-62(86)52-65-46-48-73-78(90-65)82(96-100(85(15,16)17,69-39-31-25-32-40-69)70-41-33-26-34-42-70)81-80(92-73)79(77(54-66)93-81)95-99(84(12,13)14,67-35-27-23-28-36-67)68-37-29-24-30-38-68/h23-44,57-58,61,63-66,71-82H,6-7,20-22,45-56H2,1-5,8-19H3/b44-43+/t57-,58+,61+,63?,64-,65+,66?,71?,72?,73-,74+,75?,76-,77+,78-,79-,80-,81+,82-/m0/s1.
What are the key properties of (1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one?
(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one has a molecular weight of 1436.28 g/mol, XLogP of 16.96, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one is sourced from PubChem (CID 158744455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).