(2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid

C56H110O7Si4 — CID 86622039

IUPAC(2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid
SMILESC=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)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C56H110O7Si4/c1-28-29-32-43(4)51(59)46(7)48(61-65(22,23)54(11,12)13)38-35-41(2)39-45(6)52(63-67(26,27)56(17,18)19)44(5)36-37-47(60-64(20,21)53(8,9)10)40-49(62-66(24,25)55(14,15)16)42(3)33-30-31-34-50(57)58/h28-34,36-37,41-49,51-52,59H,1,35,38-40H2,2-27H3,(H,57,58)/b32-29-,33-30+,34-31-,37-36-/t41-,42-,43-,44-,45+,46-,47+,48+,49-,51-,52-/m0/s1
InChIKeyGBUWBIBKXPETMM-RMGPFKEISA-N
MW1007.83 g/mol
LogP16.78
Rot. Bonds28

About (2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid

(2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid (PubChem CID 86622039) has the molecular formula C56H110O7Si4 and a molecular weight of 1007.83 g/mol. Its IUPAC name is (2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid.

Molecular Properties

Compound Name(2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid
PubChem CID86622039
Molecular FormulaC56H110O7Si4
Molecular Weight1007.83 g/mol
Exact Mass1006.73
IUPAC Name(2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid
SMILESC=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)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C56H110O7Si4/c1-28-29-32-43(4)51(59)46(7)48(61-65(22,23)54(11,12)13)38-35-41(2)39-45(6)52(63-67(26,27)56(17,18)19)44(5)36-37-47(60-64(20,21)53(8,9)10)40-49(62-66(24,25)55(14,15)16)42(3)33-30-31-34-50(57)58/h28-34,36-37,41-49,51-52,59H,1,35,38-40H2,2-27H3,(H,57,58)/b32-29-,33-30+,34-31-,37-36-/t41-,42-,43-,44-,45+,46-,47+,48+,49-,51-,52-/m0/s1
InChIKeyGBUWBIBKXPETMM-RMGPFKEISA-N
XLogP16.78
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.83
LogP ≤ 516.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze (2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid?
The IUPAC name of (2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid (CID 86622039) is (2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid.
What is the SMILES notation for (2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid?
The canonical SMILES for (2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-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@H](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)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid?
The InChIKey is GBUWBIBKXPETMM-RMGPFKEISA-N. The full InChI is InChI=1S/C56H110O7Si4/c1-28-29-32-43(4)51(59)46(7)48(61-65(22,23)54(11,12)13)38-35-41(2)39-45(6)52(63-67(26,27)56(17,18)19)44(5)36-37-47(60-64(20,21)53(8,9)10)40-49(62-66(24,25)55(14,15)16)42(3)33-30-31-34-50(57)58/h28-34,36-37,41-49,51-52,59H,1,35,38-40H2,2-27H3,(H,57,58)/b32-29-,33-30+,34-31-,37-36-/t41-,42-,43-,44-,45+,46-,47+,48+,49-,51-,52-/m0/s1.
What are the key properties of (2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid?
(2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid has a molecular weight of 1007.83 g/mol, XLogP of 16.78, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6S,7S,9S,10Z,12S,13R,14R,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-pentaenoic acid is sourced from PubChem (CID 86622039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).