N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide

C47H91NO7Si3 — CID 89169525

IUPACN-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide
SMILESCOCO[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](CC/C=C/C=C(\C)C[C@@H](OCOCC[Si](C)(C)C)[C@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H91NO7Si3/c1-36(2)30-46(49)48-27-26-41(10)31-42(11)44(53-35-51-28-29-56(16,17)18)32-40(9)24-22-21-23-25-43(55-57(19,20)47(12,13)14)45(52-34-50-15)33-54-58(37(3)4,38(5)6)39(7)8/h21-22,24,26-27,30-31,37-39,42-45H,23,25,28-29,32-35H2,1-20H3,(H,48,49)/b22-21+,27-26+,40-24+,41-31+/t42-,43-,44-,45-/m1/s1
InChIKeyLVXWEYUQXYBCLK-SGGKIONOSA-N
MW866.50 g/mol
LogP13.11
Rot. Bonds29

About N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide

N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide (PubChem CID 89169525) has the molecular formula C47H91NO7Si3 and a molecular weight of 866.50 g/mol. Its IUPAC name is N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide
PubChem CID89169525
Molecular FormulaC47H91NO7Si3
Molecular Weight866.50 g/mol
Exact Mass865.61
IUPAC NameN-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide
SMILESCOCO[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](CC/C=C/C=C(\C)C[C@@H](OCOCC[Si](C)(C)C)[C@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H91NO7Si3/c1-36(2)30-46(49)48-27-26-41(10)31-42(11)44(53-35-51-28-29-56(16,17)18)32-40(9)24-22-21-23-25-43(55-57(19,20)47(12,13)14)45(52-34-50-15)33-54-58(37(3)4,38(5)6)39(7)8/h21-22,24,26-27,30-31,37-39,42-45H,23,25,28-29,32-35H2,1-20H3,(H,48,49)/b22-21+,27-26+,40-24+,41-31+/t42-,43-,44-,45-/m1/s1
InChIKeyLVXWEYUQXYBCLK-SGGKIONOSA-N
XLogP13.11
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.50
LogP ≤ 513.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Analyze N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide with MolForge

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Related Compounds

[(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate
CID 139252205
[(2E,4R,5R,7E,9E,13S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-carbamoyloxy-1-hydroxy-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] undec-10-enoate
CID 53342207
tert-butyl-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane
CID 90919260
methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate
CID 11069627
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
(2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)nona-2,8-dien-1-ol
CID 46197055
(2E,4E,6E,8E,10Z,12R,13R,14E)-13-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-1-methoxypropan-2-yl]-2,10,12,14-tetramethylhexadeca-2,4,6,8,10,14-hexaenamide
CID 25034370
tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane
CID 134932612
2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate
CID 134982372
ethyl (Z,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,6-dimethylhept-5-enoate
CID 134952080
ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate
CID 45101568
methyl N-[4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-en-2-yl]-N-ethylcarbamate
CID 135012782

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide?
The IUPAC name of N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide (CID 89169525) is N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide is COCO[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](CC/C=C/C=C(\C)C[C@@H](OCOCC[Si](C)(C)C)[C@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide?
The InChIKey is LVXWEYUQXYBCLK-SGGKIONOSA-N. The full InChI is InChI=1S/C47H91NO7Si3/c1-36(2)30-46(49)48-27-26-41(10)31-42(11)44(53-35-51-28-29-56(16,17)18)32-40(9)24-22-21-23-25-43(55-57(19,20)47(12,13)14)45(52-34-50-15)33-54-58(37(3)4,38(5)6)39(7)8/h21-22,24,26-27,30-31,37-39,42-45H,23,25,28-29,32-35H2,1-20H3,(H,48,49)/b22-21+,27-26+,40-24+,41-31+/t42-,43-,44-,45-/m1/s1.
What are the key properties of N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide?
N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide has a molecular weight of 866.50 g/mol, XLogP of 13.11, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E,5R,6R,8E,10E,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-3,5,8-trimethyl-6-(2-trimethylsilylethoxymethoxy)-16-tri(propan-2-yl)silyloxyhexadeca-1,3,8,10-tetraenyl]-3-methylbut-2-enamide is sourced from PubChem (CID 89169525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).