(1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione

C83H138O14Si5 — CID 139249809

IUPAC(1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione
SMILESCO[C@]12C[C@@H]3C/C(=C/COCOCC[Si](C)(C)C)C[C@H](/C=C/C(C)(C)C(=O)C/C(=C/CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](OCOCC[Si](C)(C)C)C[C@H](C[C@H](OCc4ccccc4)C1(C)C)O2)O3
InChIInChI=1S/C83H138O14Si5/c1-63(96-100(22,23)78(2,3)4)74-56-70(97-101(24,25)79(5,6)7)52-66(43-46-92-102(80(8,9)10,72-37-31-27-32-38-72)73-39-33-28-34-40-73)54-75(84)81(11,12)44-41-67-51-65(42-45-87-61-88-47-49-98(16,17)18)53-71(93-67)59-83(86-15)82(13,14)76(90-60-64-35-29-26-30-36-64)57-69(95-83)55-68(58-77(85)94-74)91-62-89-48-50-99(19,20)21/h26-44,63,67-71,74,76H,45-62H2,1-25H3/b44-41+,65-42+,66-43+/t63-,67+,68-,69-,70+,71+,74-,76+,83+/m1/s1
InChIKeySQFMNSKDQSTGMS-OOBPZHINSA-N
MW1500.43 g/mol
LogP18.95
Rot. Bonds27

About (1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione

(1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione (PubChem CID 139249809) has the molecular formula C83H138O14Si5 and a molecular weight of 1500.43 g/mol. Its IUPAC name is (1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione.

Molecular Properties

Compound Name(1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione
PubChem CID139249809
Molecular FormulaC83H138O14Si5
Molecular Weight1500.43 g/mol
Exact Mass1498.89
IUPAC Name(1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione
SMILESCO[C@]12C[C@@H]3C/C(=C/COCOCC[Si](C)(C)C)C[C@H](/C=C/C(C)(C)C(=O)C/C(=C/CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](OCOCC[Si](C)(C)C)C[C@H](C[C@H](OCc4ccccc4)C1(C)C)O2)O3
InChIInChI=1S/C83H138O14Si5/c1-63(96-100(22,23)78(2,3)4)74-56-70(97-101(24,25)79(5,6)7)52-66(43-46-92-102(80(8,9)10,72-37-31-27-32-38-72)73-39-33-28-34-40-73)54-75(84)81(11,12)44-41-67-51-65(42-45-87-61-88-47-49-98(16,17)18)53-71(93-67)59-83(86-15)82(13,14)76(90-60-64-35-29-26-30-36-64)57-69(95-83)55-68(58-77(85)94-74)91-62-89-48-50-99(19,20)21/h26-44,63,67-71,74,76H,45-62H2,1-25H3/b44-41+,65-42+,66-43+/t63-,67+,68-,69-,70+,71+,74-,76+,83+/m1/s1
InChIKeySQFMNSKDQSTGMS-OOBPZHINSA-N
XLogP18.95
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001500.43
LogP ≤ 518.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione with MolForge

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Related Compounds

methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate
CID 50905980
(1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
CID 11062153
[(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate
CID 122397740
methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyacetate
CID 46899489
methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate
CID 138976274
methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
CID 123731260
(2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one
CID 24905946
(2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one
CID 177428846
(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-ol
CID 11974176
(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 16719518
tert-butyl-[(2E)-2-[(2R,6R)-2-tert-butyl-6-(2-phenylethyl)oxan-4-ylidene]ethoxy]-diphenylsilane
CID 71545715
(4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one
CID 139249843

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione?
The IUPAC name of (1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione (CID 139249809) is (1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione.
What is the SMILES notation for (1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione?
The canonical SMILES for (1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione is CO[C@]12C[C@@H]3C/C(=C/COCOCC[Si](C)(C)C)C[C@H](/C=C/C(C)(C)C(=O)C/C(=C/CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](OCOCC[Si](C)(C)C)C[C@H](C[C@H](OCc4ccccc4)C1(C)C)O2)O3.
What is the InChIKey of (1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione?
The InChIKey is SQFMNSKDQSTGMS-OOBPZHINSA-N. The full InChI is InChI=1S/C83H138O14Si5/c1-63(96-100(22,23)78(2,3)4)74-56-70(97-101(24,25)79(5,6)7)52-66(43-46-92-102(80(8,9)10,72-37-31-27-32-38-72)73-39-33-28-34-40-73)54-75(84)81(11,12)44-41-67-51-65(42-45-87-61-88-47-49-98(16,17)18)53-71(93-67)59-83(86-15)82(13,14)76(90-60-64-35-29-26-30-36-64)57-69(95-83)55-68(58-77(85)94-74)91-62-89-48-50-99(19,20)21/h26-44,63,67-71,74,76H,45-62H2,1-25H3/b44-41+,65-42+,66-43+/t63-,67+,68-,69-,70+,71+,74-,76+,83+/m1/s1.
What are the key properties of (1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione?
(1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione has a molecular weight of 1500.43 g/mol, XLogP of 18.95, 27 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione is sourced from PubChem (CID 139249809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).