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

C80H102O12Si2 — CID 157169281

IUPAC[(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate
SMILESC=C1CC2CCC(=O)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)COC(=O)c1ccccc1)[C@@H]3C
InChIInChI=1S/C80H102O12Si2/c1-51(50-84-78(83)56-27-17-12-18-28-56)43-69-55(5)66-47-58(82)46-61-40-42-68-73(87-61)77(92-94(80(9,10)11,64-33-23-15-24-34-64)65-35-25-16-26-36-65)76-75(89-68)74(91-93(79(6,7)8,62-29-19-13-20-30-62)63-31-21-14-22-32-63)72(90-76)48-57(81)37-38-59-45-53(3)67(85-59)41-39-60-44-52(2)54(4)70(86-60)49-71(66)88-69/h12-36,51-52,55,59-61,66-77H,3-4,37-50H2,1-2,5-11H3/t51-,52+,55+,59?,60-,61+,66?,67?,68-,69+,70?,71-,72+,73-,74-,75-,76+,77-/m0/s1
InChIKeySFNNWMQLJWXHJD-IVCKDQRFSA-N
MW1311.86 g/mol
LogP13.20
Rot. Bonds13

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

[(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate (PubChem CID 157169281) has the molecular formula C80H102O12Si2 and a molecular weight of 1311.86 g/mol. Its IUPAC name is [(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate
PubChem CID157169281
Molecular FormulaC80H102O12Si2
Molecular Weight1311.86 g/mol
Exact Mass1310.69
IUPAC Name[(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate
SMILESC=C1CC2CCC(=O)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)COC(=O)c1ccccc1)[C@@H]3C
InChIInChI=1S/C80H102O12Si2/c1-51(50-84-78(83)56-27-17-12-18-28-56)43-69-55(5)66-47-58(82)46-61-40-42-68-73(87-61)77(92-94(80(9,10)11,64-33-23-15-24-34-64)65-35-25-16-26-36-65)76-75(89-68)74(91-93(79(6,7)8,62-29-19-13-20-30-62)63-31-21-14-22-32-63)72(90-76)48-57(81)37-38-59-45-53(3)67(85-59)41-39-60-44-52(2)54(4)70(86-60)49-71(66)88-69/h12-36,51-52,55,59-61,66-77H,3-4,37-50H2,1-2,5-11H3/t51-,52+,55+,59?,60-,61+,66?,67?,68-,69+,70?,71-,72+,73-,74-,75-,76+,77-/m0/s1
InChIKeySFNNWMQLJWXHJD-IVCKDQRFSA-N
XLogP13.20
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.86
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate?
The IUPAC name of [(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate (CID 157169281) is [(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate.
What is the SMILES notation for [(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate?
The canonical SMILES for [(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate is C=C1CC2CCC(=O)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)COC(=O)c1ccccc1)[C@@H]3C.
What is the InChIKey of [(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate?
The InChIKey is SFNNWMQLJWXHJD-IVCKDQRFSA-N. The full InChI is InChI=1S/C80H102O12Si2/c1-51(50-84-78(83)56-27-17-12-18-28-56)43-69-55(5)66-47-58(82)46-61-40-42-68-73(87-61)77(92-94(80(9,10)11,64-33-23-15-24-34-64)65-35-25-16-26-36-65)76-75(89-68)74(91-93(79(6,7)8,62-29-19-13-20-30-62)63-31-21-14-22-32-63)72(90-76)48-57(81)37-38-59-45-53(3)67(85-59)41-39-60-44-52(2)54(4)70(86-60)49-71(66)88-69/h12-36,51-52,55,59-61,66-77H,3-4,37-50H2,1-2,5-11H3/t51-,52+,55+,59?,60-,61+,66?,67?,68-,69+,70?,71-,72+,73-,74-,75-,76+,77-/m0/s1.
What are the key properties of [(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate?
[(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate has a molecular weight of 1311.86 g/mol, XLogP of 13.20, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate is sourced from PubChem (CID 157169281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).