methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate

C57H112O7Si4 — CID 11491612

About methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate

methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate (PubChem CID 11491612) has the molecular formula C57H112O7Si4 and a molecular weight of 1021.86 g/mol. Its IUPAC name is methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate.

Molecular Properties

• Compound Name: methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate
• PubChem CID: 11491612
• Molecular Formula: C57H112O7Si4
• Molecular Weight: 1021.86 g/mol
• Exact Mass: 1020.75
• IUPAC Name: methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate
• SMILES: C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](CC[C@H](C)C[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=C/C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C57H112O7Si4/c1-29-30-33-44(4)52(59)47(7)49(62-66(23,24)55(11,12)13)39-36-42(2)40-46(6)53(64-68(27,28)57(17,18)19)45(5)37-38-48(61-65(21,22)54(8,9)10)41-50(63-67(25,26)56(14,15)16)43(3)34-31-32-35-51(58)60-20/h29-35,37-38,42-50,52-53,59H,1,36,39-41H2,2-28H3/b33-30-,34-31+,35-32-,38-37-/t42-,43+,44-,45-,46-,47-,48+,49+,50-,52-,53-/m0/s1
• InChIKey: VKJNLIBZIFMNQA-JZMLABQASA-N
• XLogP: 16.87
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.86
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate?

The IUPAC name of methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate (CID 11491612) is methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate.

What is the SMILES notation for methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate?

The canonical SMILES for methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate is C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](CC[C@H](C)C[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=C/C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate?

The InChIKey is VKJNLIBZIFMNQA-JZMLABQASA-N. The full InChI is InChI=1S/C57H112O7Si4/c1-29-30-33-44(4)52(59)47(7)49(62-66(23,24)55(11,12)13)39-36-42(2)40-46(6)53(64-68(27,28)57(17,18)19)45(5)37-38-48(61-65(21,22)54(8,9)10)41-50(63-67(25,26)56(14,15)16)43(3)34-31-32-35-51(58)60-20/h29-35,37-38,42-50,52-53,59H,1,36,39-41H2,2-28H3/b33-30-,34-31+,35-32-,38-37-/t42-,43+,44-,45-,46-,47-,48+,49+,50-,52-,53-/m0/s1.

What are the key properties of methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate?

methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate has a molecular weight of 1021.86 g/mol, XLogP of 16.87, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate is sourced from PubChem (CID 11491612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).