[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate

C64H94O19Si — CID 11062200

IUPAC[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)OCc2ccc(OC)cc2)C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(=O)COC)[C@@](OC)(O2)C(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(OC)O[C@H](C1)C[C@H](OCc1ccc(OC)cc1)C3(C)C)O2
InChIInChI=1S/C64H94O19Si/c1-16-84(17-2,18-3)83-52-34-51-36-55(77-40-44-21-25-48(71-11)26-22-44)62(7,8)63(74-14,81-51)38-53-30-45(31-56(65)72-12)29-49(78-53)27-28-61(5,6)64(75-15)60(80-59(68)41-69-9)46(33-57(66)73-13)32-50(82-64)35-54(79-58(67)37-52)42(4)76-39-43-19-23-47(70-10)24-20-43/h19-28,31,33,42,49-55,60H,16-18,29-30,32,34-41H2,1-15H3/b28-27+,45-31+,46-33+/t42-,49+,50+,51-,52-,53+,54-,55+,60+,63+,64-/m1/s1
InChIKeyVNAMNBJTNAMATC-LVEIDDMASA-N
MW1195.52 g/mol
LogP10.25
Rot. Bonds21

About [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate

[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate (PubChem CID 11062200) has the molecular formula C64H94O19Si and a molecular weight of 1195.52 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate
PubChem CID11062200
Molecular FormulaC64H94O19Si
Molecular Weight1195.52 g/mol
Exact Mass1194.62
IUPAC Name[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)OCc2ccc(OC)cc2)C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(=O)COC)[C@@](OC)(O2)C(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(OC)O[C@H](C1)C[C@H](OCc1ccc(OC)cc1)C3(C)C)O2
InChIInChI=1S/C64H94O19Si/c1-16-84(17-2,18-3)83-52-34-51-36-55(77-40-44-21-25-48(71-11)26-22-44)62(7,8)63(74-14,81-51)38-53-30-45(31-56(65)72-12)29-49(78-53)27-28-61(5,6)64(75-15)60(80-59(68)41-69-9)46(33-57(66)73-13)32-50(82-64)35-54(79-58(67)37-52)42(4)76-39-43-19-23-47(70-10)24-20-43/h19-28,31,33,42,49-55,60H,16-18,29-30,32,34-41H2,1-15H3/b28-27+,45-31+,46-33+/t42-,49+,50+,51-,52-,53+,54-,55+,60+,63+,64-/m1/s1
InChIKeyVNAMNBJTNAMATC-LVEIDDMASA-N
XLogP10.25
TPSA206.73 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.52
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate with MolForge

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Related Compounds

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CID 11787712
(3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one
CID 134886617
3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one
CID 139249879
[(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate
CID 11320406
methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate
CID 11491028
[(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate
CID 70824207
[(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate
CID 87214106
(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-[(E)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
CID 87214232
methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate
CID 87214247
[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate
CID 87214323
(1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
CID 118281038
methyl (2E)-2-[(1R,3S,7R,8E,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 118281043

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate?
The IUPAC name of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate (CID 11062200) is [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate.
What is the SMILES notation for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate?
The canonical SMILES for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate is CC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)OCc2ccc(OC)cc2)C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(=O)COC)[C@@](OC)(O2)C(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(OC)O[C@H](C1)C[C@H](OCc1ccc(OC)cc1)C3(C)C)O2.
What is the InChIKey of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate?
The InChIKey is VNAMNBJTNAMATC-LVEIDDMASA-N. The full InChI is InChI=1S/C64H94O19Si/c1-16-84(17-2,18-3)83-52-34-51-36-55(77-40-44-21-25-48(71-11)26-22-44)62(7,8)63(74-14,81-51)38-53-30-45(31-56(65)72-12)29-49(78-53)27-28-61(5,6)64(75-15)60(80-59(68)41-69-9)46(33-57(66)73-13)32-50(82-64)35-54(79-58(67)37-52)42(4)76-39-43-19-23-47(70-10)24-20-43/h19-28,31,33,42,49-55,60H,16-18,29-30,32,34-41H2,1-15H3/b28-27+,45-31+,46-33+/t42-,49+,50+,51-,52-,53+,54-,55+,60+,63+,64-/m1/s1.
What are the key properties of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate?
[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate has a molecular weight of 1195.52 g/mol, XLogP of 10.25, 21 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate is sourced from PubChem (CID 11062200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).