ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate

C39H76O7Si3 — CID 101486874

IUPACethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate
SMILESCCOC(=O)CC(=O)C[C@H](C[C@H](C/C=C/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H76O7Si3/c1-18-43-36(42)29-32(41)28-34(45-48(14,15)38(6,7)8)30-33(44-47(12,13)37(3,4)5)25-20-19-21-26-35(31(2)24-22-23-27-40)46-49(16,17)39(9,10)11/h19-23,26,31,33-35,40H,18,24-25,27-30H2,1-17H3/b20-19+,23-22+,26-21-/t31-,33+,34-,35+/m1/s1
InChIKeyNGAKKXCRXFWNGN-UERAECPNSA-N
MW741.29 g/mol
LogP10.54
Rot. Bonds21

About ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate

ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate (PubChem CID 101486874) has the molecular formula C39H76O7Si3 and a molecular weight of 741.29 g/mol. Its IUPAC name is ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate.

Molecular Properties

Compound Nameethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate
PubChem CID101486874
Molecular FormulaC39H76O7Si3
Molecular Weight741.29 g/mol
Exact Mass740.49
IUPAC Nameethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate
SMILESCCOC(=O)CC(=O)C[C@H](C[C@H](C/C=C/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H76O7Si3/c1-18-43-36(42)29-32(41)28-34(45-48(14,15)38(6,7)8)30-33(44-47(12,13)37(3,4)5)25-20-19-21-26-35(31(2)24-22-23-27-40)46-49(16,17)39(9,10)11/h19-23,26,31,33-35,40H,18,24-25,27-30H2,1-17H3/b20-19+,23-22+,26-21-/t31-,33+,34-,35+/m1/s1
InChIKeyNGAKKXCRXFWNGN-UERAECPNSA-N
XLogP10.54
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.29
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate?
The IUPAC name of ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate (CID 101486874) is ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate.
What is the SMILES notation for ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate?
The canonical SMILES for ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate is CCOC(=O)CC(=O)C[C@H](C[C@H](C/C=C/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate?
The InChIKey is NGAKKXCRXFWNGN-UERAECPNSA-N. The full InChI is InChI=1S/C39H76O7Si3/c1-18-43-36(42)29-32(41)28-34(45-48(14,15)38(6,7)8)30-33(44-47(12,13)37(3,4)5)25-20-19-21-26-35(31(2)24-22-23-27-40)46-49(16,17)39(9,10)11/h19-23,26,31,33-35,40H,18,24-25,27-30H2,1-17H3/b20-19+,23-22+,26-21-/t31-,33+,34-,35+/m1/s1.
What are the key properties of ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate?
ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate has a molecular weight of 741.29 g/mol, XLogP of 10.54, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate is sourced from PubChem (CID 101486874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).