tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane

C71H106O13Si2 — CID 11007715

About tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane (PubChem CID 11007715) has the molecular formula C71H106O13Si2 and a molecular weight of 1223.79 g/mol. Its IUPAC name is tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane
• PubChem CID: 11007715
• Molecular Formula: C71H106O13Si2
• Molecular Weight: 1223.79 g/mol
• Exact Mass: 1222.72
• IUPAC Name: tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane
• SMILES: CC1=CCO[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)C/C=C\[C@H]9O[C@H]%10C[C@H]%11O[C@H](CCCO[Si](c%12ccccc%12)(c%12ccccc%12)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]%11(C)O[C@@H]%10C[C@@H]9O[C@@H]8C[C@]7(C)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@]3(C)O[C@H]12
• InChI: InChI=1S/C71H106O13Si2/c1-44-31-35-72-55-40-57-69(11,82-64(44)55)42-56-51(77-57)36-45(2)63-50(76-56)30-33-68(10)58(79-63)41-59-70(12,84-68)43-62-67(9,81-59)32-22-29-49-52(78-62)38-54-53(75-49)39-60-71(13,80-54)61(83-85(14,15)65(3,4)5)37-46(74-60)24-23-34-73-86(66(6,7)8,47-25-18-16-19-26-47)48-27-20-17-21-28-48/h16-22,25-29,31,45-46,49-64H,23-24,30,32-43H2,1-15H3/b29-22-/t45-,46-,49-,50+,51+,52+,53+,54-,55+,56-,57-,58+,59-,60-,61+,62-,63-,64-,67+,68-,69+,70+,71-/m1/s1
• InChIKey: BLBXEQVSLVAANN-BMKWFNFHSA-N
• XLogP: 12.19
• TPSA: 119.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.79
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane (CID 11007715) is tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane is CC1=CCO[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)C/C=C\[C@H]9O[C@H]%10C[C@H]%11O[C@H](CCCO[Si](c%12ccccc%12)(c%12ccccc%12)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]%11(C)O[C@@H]%10C[C@@H]9O[C@@H]8C[C@]7(C)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@]3(C)O[C@H]12.

What is the InChIKey of tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane?

The InChIKey is BLBXEQVSLVAANN-BMKWFNFHSA-N. The full InChI is InChI=1S/C71H106O13Si2/c1-44-31-35-72-55-40-57-69(11,82-64(44)55)42-56-51(77-57)36-45(2)63-50(76-56)30-33-68(10)58(79-63)41-59-70(12,84-68)43-62-67(9,81-59)32-22-29-49-52(78-62)38-54-53(75-49)39-60-71(13,80-54)61(83-85(14,15)65(3,4)5)37-46(74-60)24-23-34-73-86(66(6,7)8,47-25-18-16-19-26-47)48-27-20-17-21-28-48/h16-22,25-29,31,45-46,49-64H,23-24,30,32-43H2,1-15H3/b29-22-/t45-,46-,49-,50+,51+,52+,53+,54-,55+,56-,57-,58+,59-,60-,61+,62-,63-,64-,67+,68-,69+,70+,71-/m1/s1.

What are the key properties of tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane?

tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane has a molecular weight of 1223.79 g/mol, XLogP of 12.19, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 11007715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).