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

C53H100O7Si3 — CID 71762813

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

(2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxo-19-tri(propan-2-yl)silyloxyhexacosa-2,4,10,23,25-pentaenoic acid (PubChem CID 71762813) has the molecular formula C53H100O7Si3 and a molecular weight of 933.63 g/mol. Its IUPAC name is (2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxo-19-tri(propan-2-yl)silyloxyhexacosa-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-bis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxo-19-tri(propan-2-yl)silyloxyhexacosa-2,4,10,23,25-pentaenoic acid
• PubChem CID: 71762813
• Molecular Formula: C53H100O7Si3
• Molecular Weight: 933.63 g/mol
• Exact Mass: 932.68
• IUPAC Name: (2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxo-19-tri(propan-2-yl)silyloxyhexacosa-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)C(C)C
• InChI: InChI=1S/C53H100O7Si3/c1-24-25-28-42(10)50(57)45(13)47(59-63(37(2)3,38(4)5)39(6)7)34-31-40(8)35-44(12)51(60-62(22,23)53(17,18)19)43(11)32-33-46(54)36-48(58-61(20,21)52(14,15)16)41(9)29-26-27-30-49(55)56/h24-30,32-33,37-45,47-48,50-51,57H,1,31,34-36H2,2-23H3,(H,55,56)/b28-25-,29-26+,30-27-,33-32-/t40-,41+,42-,43-,44-,45-,47+,48-,50-,51-/m0/s1
• InChIKey: WZLDEBFITYYVQL-UCJNNBOHSA-N
• XLogP: 15.13
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.63
LogP ≤ 5	15.13
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-bis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxo-19-tri(propan-2-yl)silyloxyhexacosa-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-bis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxo-19-tri(propan-2-yl)silyloxyhexacosa-2,4,10,23,25-pentaenoic acid (CID 71762813) is (2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxo-19-tri(propan-2-yl)silyloxyhexacosa-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-bis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxo-19-tri(propan-2-yl)silyloxyhexacosa-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-bis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxo-19-tri(propan-2-yl)silyloxyhexacosa-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)C(C)C.

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

The InChIKey is WZLDEBFITYYVQL-UCJNNBOHSA-N. The full InChI is InChI=1S/C53H100O7Si3/c1-24-25-28-42(10)50(57)45(13)47(59-63(37(2)3,38(4)5)39(6)7)34-31-40(8)35-44(12)51(60-62(22,23)53(17,18)19)43(11)32-33-46(54)36-48(58-61(20,21)52(14,15)16)41(9)29-26-27-30-49(55)56/h24-30,32-33,37-45,47-48,50-51,57H,1,31,34-36H2,2-23H3,(H,55,56)/b28-25-,29-26+,30-27-,33-32-/t40-,41+,42-,43-,44-,45-,47+,48-,50-,51-/m0/s1.

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

(2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxo-19-tri(propan-2-yl)silyloxyhexacosa-2,4,10,23,25-pentaenoic acid has a molecular weight of 933.63 g/mol, XLogP of 15.13, 29 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-bis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxo-19-tri(propan-2-yl)silyloxyhexacosa-2,4,10,23,25-pentaenoic acid is sourced from PubChem (CID 71762813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).