2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate

C49H73NO9Si2 — CID 101200692

IUPAC2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate
SMILESC=C1C[C@H]2C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C/C(C)=C\C=C\C(=O)O[C@H]([C@@H](OCc3ccc(OC)cc3)N(C(=O)/C=C\C=C\C)C(=O)OCC[Si](C)(C)C)C/C(C)=C/[C@@H](C1)O2
InChIInChI=1S/C49H73NO9Si2/c1-14-15-16-22-45(51)50(48(53)55-28-29-60(9,10)11)47(56-35-39-24-26-40(54-8)27-25-39)44-34-38(4)33-43-32-37(3)31-41(57-43)20-18-21-42(59-61(12,13)49(5,6)7)30-36(2)19-17-23-46(52)58-44/h14-19,21-27,33,41-44,47H,3,20,28-32,34-35H2,1-2,4-13H3/b15-14+,21-18+,22-16-,23-17+,36-19-,38-33+/t41-,42+,43-,44+,47-/m1/s1
InChIKeyWQPDVGOOYHGNKJ-DNKOCDIMSA-N
MW876.29 g/mol
LogP11.57
Rot. Bonds13

About 2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate

2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate (PubChem CID 101200692) has the molecular formula C49H73NO9Si2 and a molecular weight of 876.29 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate
PubChem CID101200692
Molecular FormulaC49H73NO9Si2
Molecular Weight876.29 g/mol
Exact Mass875.48
IUPAC Name2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate
SMILESC=C1C[C@H]2C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C/C(C)=C\C=C\C(=O)O[C@H]([C@@H](OCc3ccc(OC)cc3)N(C(=O)/C=C\C=C\C)C(=O)OCC[Si](C)(C)C)C/C(C)=C/[C@@H](C1)O2
InChIInChI=1S/C49H73NO9Si2/c1-14-15-16-22-45(51)50(48(53)55-28-29-60(9,10)11)47(56-35-39-24-26-40(54-8)27-25-39)44-34-38(4)33-43-32-37(3)31-41(57-43)20-18-21-42(59-61(12,13)49(5,6)7)30-36(2)19-17-23-46(52)58-44/h14-19,21-27,33,41-44,47H,3,20,28-32,34-35H2,1-2,4-13H3/b15-14+,21-18+,22-16-,23-17+,36-19-,38-33+/t41-,42+,43-,44+,47-/m1/s1
InChIKeyWQPDVGOOYHGNKJ-DNKOCDIMSA-N
XLogP11.57
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.29
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate with MolForge

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Related Compounds

(2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide
CID 11342940
(1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
CID 46848258
(2Z,4E)-N-[[(1R,2E,5R,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide
CID 10255241
(2E,4Z)-N-[(R)-[(1R,2E,5R,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide
CID 11488813
(1R,7S,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 90854583
(1R,3E,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59027004
(1R,3E,7S,9E,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 89079704
[(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]oct-2-enoate
CID 24756277
methyl (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-[(2R)-oxiran-2-yl]propanoate
CID 99772362
methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate
CID 11237657
(3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one
CID 177436567
(E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal
CID 11703821

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate (CID 101200692) is 2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate is C=C1C[C@H]2C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C/C(C)=C\C=C\C(=O)O[C@H]([C@@H](OCc3ccc(OC)cc3)N(C(=O)/C=C\C=C\C)C(=O)OCC[Si](C)(C)C)C/C(C)=C/[C@@H](C1)O2.
What is the InChIKey of 2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate?
The InChIKey is WQPDVGOOYHGNKJ-DNKOCDIMSA-N. The full InChI is InChI=1S/C49H73NO9Si2/c1-14-15-16-22-45(51)50(48(53)55-28-29-60(9,10)11)47(56-35-39-24-26-40(54-8)27-25-39)44-34-38(4)33-43-32-37(3)31-41(57-43)20-18-21-42(59-61(12,13)49(5,6)7)30-36(2)19-17-23-46(52)58-44/h14-19,21-27,33,41-44,47H,3,20,28-32,34-35H2,1-2,4-13H3/b15-14+,21-18+,22-16-,23-17+,36-19-,38-33+/t41-,42+,43-,44+,47-/m1/s1.
What are the key properties of 2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate?
2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate has a molecular weight of 876.29 g/mol, XLogP of 11.57, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate is sourced from PubChem (CID 101200692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).