(3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne

C118H89N3O13Si2 — CID 123327567

About (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne

(3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne (PubChem CID 123327567) has the molecular formula C118H89N3O13Si2 and a molecular weight of 1813.19 g/mol. Its IUPAC name is (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne.

Molecular Properties

• Compound Name: (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne
• PubChem CID: 123327567
• Molecular Formula: C118H89N3O13Si2
• Molecular Weight: 1813.19 g/mol
• Exact Mass: 1811.59
• IUPAC Name: (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne
• SMILES: 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)[Si](C)(C)OCc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)CO)no1.CC1(C)OC(=O)N(C(=O)[C@@](C)(OCc2ccc(-c3ccccc3)cc2)[C@@H](O)c2cc(CO[Si](C)(C)C(C)(C)C)on2)[C@H]1c1ccccc1
• InChI: InChI=1S/C52H6.C38H46N2O7Si.C28H37NO6Si/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-36(2,3)48(7,8)45-25-30-23-31(39-47-30)33(41)38(6,44-24-26-19-21-28(22-20-26)27-15-11-9-12-16-27)34(42)40-32(29-17-13-10-14-18-29)37(4,5)46-35(40)43;1-27(2,3)36(5,6)34-19-23-16-24(29-35-23)26(32)28(4,25(31)17-30)33-18-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h1-2H3;9-23,32-33,41H,24-25H2,1-8H3;7-16,26,30,32H,17-19H2,1-6H3/t;32-,33-,38-;26-,28+/m.00/s1
• InChIKey: MWASUHBUHHAMNM-WDRVNQHNSA-N
• XLogP: 14.92
• TPSA: 213.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.19
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne?

The IUPAC name of (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne (CID 123327567) is (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne.

What is the SMILES notation for (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne?

The canonical SMILES for (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne is 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)[Si](C)(C)OCc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)CO)no1.CC1(C)OC(=O)N(C(=O)[C@@](C)(OCc2ccc(-c3ccccc3)cc2)[C@@H](O)c2cc(CO[Si](C)(C)C(C)(C)C)on2)[C@H]1c1ccccc1.

What is the InChIKey of (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne?

The InChIKey is MWASUHBUHHAMNM-WDRVNQHNSA-N. The full InChI is InChI=1S/C52H6.C38H46N2O7Si.C28H37NO6Si/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-36(2,3)48(7,8)45-25-30-23-31(39-47-30)33(41)38(6,44-24-26-19-21-28(22-20-26)27-15-11-9-12-16-27)34(42)40-32(29-17-13-10-14-18-29)37(4,5)46-35(40)43;1-27(2,3)36(5,6)34-19-23-16-24(29-35-23)26(32)28(4,25(31)17-30)33-18-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h1-2H3;9-23,32-33,41H,24-25H2,1-8H3;7-16,26,30,32H,17-19H2,1-6H3/t;32-,33-,38-;26-,28+/m.00/s1.

What are the key properties of (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne?

(3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne has a molecular weight of 1813.19 g/mol, XLogP of 14.92, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;dopentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50-pentacosayne is sourced from PubChem (CID 123327567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).