ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate

C56H96O7Si4 — CID 102469962

IUPACethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)C[C@@H](C[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C56H96O7Si4/c1-21-59-52(58)40-34-26-24-22-23-25-33-39-51(63-66(19,20)55(9,10)11)45(2)50(57)44-47(62-65(17,18)54(6,7)8)43-46(61-64(15,16)53(3,4)5)41-42-60-67(56(12,13)14,48-35-29-27-30-36-48)49-37-31-28-32-38-49/h22-38,40,45-47,50-51,57H,21,39,41-44H2,1-20H3/b23-22+,26-24+,33-25+,40-34+/t45-,46+,47+,50+,51-/m0/s1
InChIKeyBNWKAACWZIWEMW-OZMKWFQJSA-N
MW993.72 g/mol
LogP14.08
Rot. Bonds25

About ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate (PubChem CID 102469962) has the molecular formula C56H96O7Si4 and a molecular weight of 993.72 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate
PubChem CID102469962
Molecular FormulaC56H96O7Si4
Molecular Weight993.72 g/mol
Exact Mass992.62
IUPAC Nameethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)C[C@@H](C[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C56H96O7Si4/c1-21-59-52(58)40-34-26-24-22-23-25-33-39-51(63-66(19,20)55(9,10)11)45(2)50(57)44-47(62-65(17,18)54(6,7)8)43-46(61-64(15,16)53(3,4)5)41-42-60-67(56(12,13)14,48-35-29-27-30-36-48)49-37-31-28-32-38-49/h22-38,40,45-47,50-51,57H,21,39,41-44H2,1-20H3/b23-22+,26-24+,33-25+,40-34+/t45-,46+,47+,50+,51-/m0/s1
InChIKeyBNWKAACWZIWEMW-OZMKWFQJSA-N
XLogP14.08
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.72
LogP ≤ 514.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate with MolForge

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Related Compounds

ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate
CID 101352563
4-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 11420340
7-[tert-butyl(dimethyl)silyl]oxy-9-[tert-butyl(diphenyl)silyl]oxy-4-triethylsilyloxynonanal
CID 11388220
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-9-phenylnon-2-enoate
CID 134835436
ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
CID 169097971
ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate
CID 11080652
[(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate
CID 11434479
[(2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-triethylsilyloxypentyl] 2,2-dimethylpropanoate
CID 10030936
tert-butyl-[(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-5-en-3-yl]oxy-diphenylsilane
CID 91526312
ethyl (2E,4E,6R,7S,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4,10,12-tetraenoate
CID 10548569
ethyl (2E,4E,7S)-10-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-2-methyldeca-2,4-dienoate
CID 71608959
ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-14,16-dimethyloctadeca-2,4,6,8,10,12-hexaenoate
CID 14081627

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate (CID 102469962) is ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate is CCOC(=O)/C=C/C=C/C=C/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)C[C@@H](C[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate?
The InChIKey is BNWKAACWZIWEMW-OZMKWFQJSA-N. The full InChI is InChI=1S/C56H96O7Si4/c1-21-59-52(58)40-34-26-24-22-23-25-33-39-51(63-66(19,20)55(9,10)11)45(2)50(57)44-47(62-65(17,18)54(6,7)8)43-46(61-64(15,16)53(3,4)5)41-42-60-67(56(12,13)14,48-35-29-27-30-36-48)49-37-31-28-32-38-49/h22-38,40,45-47,50-51,57H,21,39,41-44H2,1-20H3/b23-22+,26-24+,33-25+,40-34+/t45-,46+,47+,50+,51-/m0/s1.
What are the key properties of ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate has a molecular weight of 993.72 g/mol, XLogP of 14.08, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate is sourced from PubChem (CID 102469962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).