methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate

C58H86O15Si — CID 11105110

IUPACmethyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)OCc2ccc(OC)cc2)C[C@@H]2CCC(=O)[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/C58H86O15Si/c1-14-74(15-2,16-3)73-48-32-47-34-52(68-38-41-19-23-44(63-10)24-20-41)56(7,8)57(65-12,71-47)36-49-30-42(31-53(60)64-11)29-45(69-49)27-28-55(5,6)58(66-13)51(59)26-25-46(72-58)33-50(70-54(61)35-48)39(4)67-37-40-17-21-43(62-9)22-18-40/h17-24,27-28,31,39,45-50,52H,14-16,25-26,29-30,32-38H2,1-13H3/b28-27+,42-31+/t39-,45+,46+,47-,48-,49+,50-,52+,57+,58-/m1/s1
InChIKeyHGTFINCLCKWCFC-AJBLEKCASA-N
MW1051.40 g/mol
LogP10.55
Rot. Bonds17

About methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate

methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate (PubChem CID 11105110) has the molecular formula C58H86O15Si and a molecular weight of 1051.40 g/mol. Its IUPAC name is methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate
PubChem CID11105110
Molecular FormulaC58H86O15Si
Molecular Weight1051.40 g/mol
Exact Mass1050.57
IUPAC Namemethyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)OCc2ccc(OC)cc2)C[C@@H]2CCC(=O)[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/C58H86O15Si/c1-14-74(15-2,16-3)73-48-32-47-34-52(68-38-41-19-23-44(63-10)24-20-41)56(7,8)57(65-12,71-47)36-49-30-42(31-53(60)64-11)29-45(69-49)27-28-55(5,6)58(66-13)51(59)26-25-46(72-58)33-50(70-54(61)35-48)39(4)67-37-40-17-21-43(62-9)22-18-40/h17-24,27-28,31,39,45-50,52H,14-16,25-26,29-30,32-38H2,1-13H3/b28-27+,42-31+/t39-,45+,46+,47-,48-,49+,50-,52+,57+,58-/m1/s1
InChIKeyHGTFINCLCKWCFC-AJBLEKCASA-N
XLogP10.55
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.40
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate
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 methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate (CID 11105110) is methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate is CC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)OCc2ccc(OC)cc2)C[C@@H]2CCC(=O)[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 methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate?
The InChIKey is HGTFINCLCKWCFC-AJBLEKCASA-N. The full InChI is InChI=1S/C58H86O15Si/c1-14-74(15-2,16-3)73-48-32-47-34-52(68-38-41-19-23-44(63-10)24-20-41)56(7,8)57(65-12,71-47)36-49-30-42(31-53(60)64-11)29-45(69-49)27-28-55(5,6)58(66-13)51(59)26-25-46(72-58)33-50(70-54(61)35-48)39(4)67-37-40-17-21-43(62-9)22-18-40/h17-24,27-28,31,39,45-50,52H,14-16,25-26,29-30,32-38H2,1-13H3/b28-27+,42-31+/t39-,45+,46+,47-,48-,49+,50-,52+,57+,58-/m1/s1.
What are the key properties of methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate?
methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate has a molecular weight of 1051.40 g/mol, XLogP of 10.55, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate is sourced from PubChem (CID 11105110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).