ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate

C43H79BrO6Si3 — CID 11228277

IUPACethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate
SMILESCCOC(=O)C1C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C=C/C(Br)=C/C/C=C(\C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1=O
InChIInChI=1S/C43H79BrO6Si3/c1-20-47-40(46)35-25-22-26-36(48-51(14,15)41(5,6)7)32(3)37(49-52(16,17)42(8,9)10)30-28-34(44)24-21-23-31(2)27-29-38(33(4)39(35)45)50-53(18,19)43(11,12)13/h22-24,26,28,30,32-33,35-38H,20-21,25,27,29H2,1-19H3/b26-22+,30-28+,31-23+,34-24-/t32-,33-,35?,36+,37-,38+/m1/s1
InChIKeyJDINJUQVFDUKCR-ANMVPNNMSA-N
MW856.26 g/mol
LogP13.09
Rot. Bonds8

About ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate

ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate (PubChem CID 11228277) has the molecular formula C43H79BrO6Si3 and a molecular weight of 856.26 g/mol. Its IUPAC name is ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate
PubChem CID11228277
Molecular FormulaC43H79BrO6Si3
Molecular Weight856.26 g/mol
Exact Mass854.44
IUPAC Nameethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate
SMILESCCOC(=O)C1C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C=C/C(Br)=C/C/C=C(\C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1=O
InChIInChI=1S/C43H79BrO6Si3/c1-20-47-40(46)35-25-22-26-36(48-51(14,15)41(5,6)7)32(3)37(49-52(16,17)42(8,9)10)30-28-34(44)24-21-23-31(2)27-29-38(33(4)39(35)45)50-53(18,19)43(11,12)13/h22-24,26,28,30,32-33,35-38H,20-21,25,27,29H2,1-19H3/b26-22+,30-28+,31-23+,34-24-/t32-,33-,35?,36+,37-,38+/m1/s1
InChIKeyJDINJUQVFDUKCR-ANMVPNNMSA-N
XLogP13.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.26
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate?
The IUPAC name of ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate (CID 11228277) is ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate.
What is the SMILES notation for ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate?
The canonical SMILES for ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate is CCOC(=O)C1C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C=C/C(Br)=C/C/C=C(\C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1=O.
What is the InChIKey of ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate?
The InChIKey is JDINJUQVFDUKCR-ANMVPNNMSA-N. The full InChI is InChI=1S/C43H79BrO6Si3/c1-20-47-40(46)35-25-22-26-36(48-51(14,15)41(5,6)7)32(3)37(49-52(16,17)42(8,9)10)30-28-34(44)24-21-23-31(2)27-29-38(33(4)39(35)45)50-53(18,19)43(11,12)13/h22-24,26,28,30,32-33,35-38H,20-21,25,27,29H2,1-19H3/b26-22+,30-28+,31-23+,34-24-/t32-,33-,35?,36+,37-,38+/m1/s1.
What are the key properties of ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate?
ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate has a molecular weight of 856.26 g/mol, XLogP of 13.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate is sourced from PubChem (CID 11228277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).