(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne

C128H66N4O9Si — CID 160794172

IUPAC(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)CO)[C@@H](O)c1ccn(COCC[Si](C)(C)C)n1.C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)CO)[C@@H](O)c1ccn[nH]1
InChIInChI=1S/C79H4.C27H36N2O5Si.C21H22N2O4.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-27(25(31)18-30,26(32)24-14-15-29(28-24)20-33-16-17-35(2,3)4)34-19-21-10-12-23(13-11-21)22-8-6-5-7-9-22;1-21(19(25)13-24,20(26)18-11-12-22-23-18)27-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16;/h1H,2H3;5-15,26,30,32H,16-20H2,1-4H3;2-12,20,24,26H,13-14H2,1H3,(H,22,23);1H4/t;26-,27+;20-,21+;/m.00./s1
InChIKeySCFHOSOTTPEGSZ-INXBCBDQSA-N
MW1832.04 g/mol
LogP8.48
Rot. Bonds21

About (3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne

(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne (PubChem CID 160794172) has the molecular formula C128H66N4O9Si and a molecular weight of 1832.04 g/mol. Its IUPAC name is (3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne.

Molecular Properties

Compound Name(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne
PubChem CID160794172
Molecular FormulaC128H66N4O9Si
Molecular Weight1832.04 g/mol
Exact Mass1830.46
IUPAC Name(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)CO)[C@@H](O)c1ccn(COCC[Si](C)(C)C)n1.C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)CO)[C@@H](O)c1ccn[nH]1
InChIInChI=1S/C79H4.C27H36N2O5Si.C21H22N2O4.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-27(25(31)18-30,26(32)24-14-15-29(28-24)20-33-16-17-35(2,3)4)34-19-21-10-12-23(13-11-21)22-8-6-5-7-9-22;1-21(19(25)13-24,20(26)18-11-12-22-23-18)27-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16;/h1H,2H3;5-15,26,30,32H,16-20H2,1-4H3;2-12,20,24,26H,13-14H2,1H3,(H,22,23);1H4/t;26-,27+;20-,21+;/m.00./s1
InChIKeySCFHOSOTTPEGSZ-INXBCBDQSA-N
XLogP8.48
TPSA189.25 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001832.04
LogP ≤ 58.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne?
The IUPAC name of (3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne (CID 160794172) is (3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne.
What is the SMILES notation for (3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne?
The canonical SMILES for (3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)CO)[C@@H](O)c1ccn(COCC[Si](C)(C)C)n1.C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)CO)[C@@H](O)c1ccn[nH]1.
What is the InChIKey of (3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne?
The InChIKey is SCFHOSOTTPEGSZ-INXBCBDQSA-N. The full InChI is InChI=1S/C79H4.C27H36N2O5Si.C21H22N2O4.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-27(25(31)18-30,26(32)24-14-15-29(28-24)20-33-16-17-35(2,3)4)34-19-21-10-12-23(13-11-21)22-8-6-5-7-9-22;1-21(19(25)13-24,20(26)18-11-12-22-23-18)27-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16;/h1H,2H3;5-15,26,30,32H,16-20H2,1-4H3;2-12,20,24,26H,13-14H2,1H3,(H,22,23);1H4/t;26-,27+;20-,21+;/m.00./s1.
What are the key properties of (3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne?
(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne has a molecular weight of 1832.04 g/mol, XLogP of 8.48, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-(1H-pyrazol-5-yl)butan-2-one;(3S,4S)-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]butan-2-one;methane;nonaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-nonatriacontayne is sourced from PubChem (CID 160794172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).