tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane

C67H108O8Si3 — CID 177488994

IUPACtert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane
SMILESC=C/C=C/CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O[Si](CC)(CC)CC)C[C@@]5(C)O[C@@H](CC/C=C(C)\C(C)=C\CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)[C@@H](C)C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O[Si](CC)(CC)CC
InChIInChI=1S/C67H108O8Si3/c1-17-24-25-32-40-60-66(15,75-77(21-5,22-6)23-7)45-42-57-56(69-60)41-44-65(14)62(70-57)48-58-63(73-65)59(74-76(18-2,19-3)20-4)49-67(16)61(71-58)47-52(10)55(72-67)39-33-34-50(8)51(9)43-46-68-78(64(11,12)13,53-35-28-26-29-36-53)54-37-30-27-31-38-54/h17,24-31,34-38,43,52,55-63H,1,18-23,32-33,39-42,44-49H2,2-16H3/b25-24+,50-34-,51-43+/t52-,55-,56-,57+,58+,59-,60+,61-,62-,63+,65+,66+,67+/m0/s1
InChIKeyXCJJZKYAVAGYCK-IHQOSPBLSA-N
MW1125.85 g/mol
LogP15.91
Rot. Bonds23

About tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane

tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane (PubChem CID 177488994) has the molecular formula C67H108O8Si3 and a molecular weight of 1125.85 g/mol. Its IUPAC name is tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane
PubChem CID177488994
Molecular FormulaC67H108O8Si3
Molecular Weight1125.85 g/mol
Exact Mass1124.74
IUPAC Nametert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane
SMILESC=C/C=C/CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O[Si](CC)(CC)CC)C[C@@]5(C)O[C@@H](CC/C=C(C)\C(C)=C\CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)[C@@H](C)C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O[Si](CC)(CC)CC
InChIInChI=1S/C67H108O8Si3/c1-17-24-25-32-40-60-66(15,75-77(21-5,22-6)23-7)45-42-57-56(69-60)41-44-65(14)62(70-57)48-58-63(73-65)59(74-76(18-2,19-3)20-4)49-67(16)61(71-58)47-52(10)55(72-67)39-33-34-50(8)51(9)43-46-68-78(64(11,12)13,53-35-28-26-29-36-53)54-37-30-27-31-38-54/h17,24-31,34-38,43,52,55-63H,1,18-23,32-33,39-42,44-49H2,2-16H3/b25-24+,50-34-,51-43+/t52-,55-,56-,57+,58+,59-,60+,61-,62-,63+,65+,66+,67+/m0/s1
InChIKeyXCJJZKYAVAGYCK-IHQOSPBLSA-N
XLogP15.91
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.85
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane with MolForge

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Related Compounds

triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane
CID 177463774
(8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane
CID 160865584
20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
CID 87982610
8-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-hexa-3,5-dienyl-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
CID 72804719
[(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate
CID 53235803
(2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one
CID 143020915
(2E,4E)-7-[20-[(3E)-hexa-3,5-dienyl]-12,21-dihydroxy-10,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal
CID 102215732
[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane
CID 101254346
3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane
CID 56946245
(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
CID 10795740
(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,6-dimethyl-6-[(Z)-pent-3-enyl]-2,3,4,7,8,8a-hexahydropyrano[3,2-b]pyran-7-ol
CID 51040136
(2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one
CID 101399973

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane (CID 177488994) is tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane is C=C/C=C/CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O[Si](CC)(CC)CC)C[C@@]5(C)O[C@@H](CC/C=C(C)\C(C)=C\CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)[C@@H](C)C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O[Si](CC)(CC)CC.
What is the InChIKey of tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane?
The InChIKey is XCJJZKYAVAGYCK-IHQOSPBLSA-N. The full InChI is InChI=1S/C67H108O8Si3/c1-17-24-25-32-40-60-66(15,75-77(21-5,22-6)23-7)45-42-57-56(69-60)41-44-65(14)62(70-57)48-58-63(73-65)59(74-76(18-2,19-3)20-4)49-67(16)61(71-58)47-52(10)55(72-67)39-33-34-50(8)51(9)43-46-68-78(64(11,12)13,53-35-28-26-29-36-53)54-37-30-27-31-38-54/h17,24-31,34-38,43,52,55-63H,1,18-23,32-33,39-42,44-49H2,2-16H3/b25-24+,50-34-,51-43+/t52-,55-,56-,57+,58+,59-,60+,61-,62-,63+,65+,66+,67+/m0/s1.
What are the key properties of tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane?
tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane has a molecular weight of 1125.85 g/mol, XLogP of 15.91, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane is sourced from PubChem (CID 177488994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).