methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate

C64H118O8Si4 — CID 91306849

About methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate

methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate (PubChem CID 91306849) has the molecular formula C64H118O8Si4 and a molecular weight of 1127.98 g/mol. Its IUPAC name is methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate.

Molecular Properties

• Compound Name: methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate
• PubChem CID: 91306849
• Molecular Formula: C64H118O8Si4
• Molecular Weight: 1127.98 g/mol
• Exact Mass: 1126.79
• IUPAC Name: methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate
• SMILES: C=CC=C[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@@H](CCCC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=CC=CC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C64H118O8Si4/c1-29-30-35-50(4)60(68-47-53-41-44-54(66-19)45-42-53)52(6)56(70-74(23,24)62(10,11)12)38-33-31-37-49(3)59(72-76(27,28)64(16,17)18)51(5)40-43-55(69-73(21,22)61(7,8)9)46-57(71-75(25,26)63(13,14)15)48(2)36-32-34-39-58(65)67-20/h29-30,32,34-36,39-45,48-52,55-57,59-60H,1,31,33,37-38,46-47H2,2-28H3/t48-,49+,50+,51+,52+,55-,56-,57+,59-,60+/m1/s1
• InChIKey: DUSHMBKNFBBGHC-VRWVUKDKSA-N
• XLogP: 18.86
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.98
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate?

The IUPAC name of methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate (CID 91306849) is methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate.

What is the SMILES notation for methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate?

The canonical SMILES for methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate is C=CC=C[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@@H](CCCC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=CC=CC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate?

The InChIKey is DUSHMBKNFBBGHC-VRWVUKDKSA-N. The full InChI is InChI=1S/C64H118O8Si4/c1-29-30-35-50(4)60(68-47-53-41-44-54(66-19)45-42-53)52(6)56(70-74(23,24)62(10,11)12)38-33-31-37-49(3)59(72-76(27,28)64(16,17)18)51(5)40-43-55(69-73(21,22)61(7,8)9)46-57(71-75(25,26)63(13,14)15)48(2)36-32-34-39-58(65)67-20/h29-30,32,34-36,39-45,48-52,55-57,59-60H,1,31,33,37-38,46-47H2,2-28H3/t48-,49+,50+,51+,52+,55-,56-,57+,59-,60+/m1/s1.

What are the key properties of methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate?

methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate has a molecular weight of 1127.98 g/mol, XLogP of 18.86, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate is sourced from PubChem (CID 91306849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).