(2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoic acid

C50H94O7Si3 — CID 11228342

About (2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoic acid

(2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoic acid (PubChem CID 11228342) has the molecular formula C50H94O7Si3 and a molecular weight of 891.55 g/mol. Its IUPAC name is (2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoic acid.

Molecular Properties

• Compound Name: (2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoic acid
• PubChem CID: 11228342
• Molecular Formula: C50H94O7Si3
• Molecular Weight: 891.55 g/mol
• Exact Mass: 890.63
• IUPAC Name: (2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoic acid
• 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(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C=C\C(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C50H94O7Si3/c1-23-24-27-38(4)46(54)41(7)43(55-58(17,18)48(8,9)10)33-30-36(2)34-40(6)47(57-60(21,22)50(14,15)16)39(5)31-32-42(51)35-44(56-59(19,20)49(11,12)13)37(3)28-25-26-29-45(52)53/h23-29,31-32,36-41,43-44,46-47,54H,1,30,33-35H2,2-22H3,(H,52,53)/b27-24-,28-25+,29-26-,32-31-/t36-,37+,38-,39-,40-,41-,43+,44-,46-,47-/m0/s1
• InChIKey: YONQYZBOTOBUHG-QKNBBQKCSA-N
• XLogP: 13.96
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.55
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoic acid?

The IUPAC name of (2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoic acid (CID 11228342) is (2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoic acid.

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

The canonical SMILES for (2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoic acid 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(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C=C\C(=O)O)O[Si](C)(C)C(C)(C)C.

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

The InChIKey is YONQYZBOTOBUHG-QKNBBQKCSA-N. The full InChI is InChI=1S/C50H94O7Si3/c1-23-24-27-38(4)46(54)41(7)43(55-58(17,18)48(8,9)10)33-30-36(2)34-40(6)47(57-60(21,22)50(14,15)16)39(5)31-32-42(51)35-44(56-59(19,20)49(11,12)13)37(3)28-25-26-29-45(52)53/h23-29,31-32,36-41,43-44,46-47,54H,1,30,33-35H2,2-22H3,(H,52,53)/b27-24-,28-25+,29-26-,32-31-/t36-,37+,38-,39-,40-,41-,43+,44-,46-,47-/m0/s1.

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

(2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoic acid has a molecular weight of 891.55 g/mol, XLogP of 13.96, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoic acid is sourced from PubChem (CID 11228342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).