[(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate

C46H79NO8Si3 — CID 140815366

IUPAC[(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate
SMILESCO[C@H]1C[C@H]2C=C[C@H]3[C@@H]4O[C@]2(/C(C)=C\[C@@H](C)[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)OC1=O)[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]4OC(=O)c1cccn1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H79NO8Si3/c1-28-26-29(2)46-32(27-35(50-14)42(49)51-37(28)31(4)54-57(17,18)44(8,9)10)23-24-33-36(46)38(55-58(19,20)45(11,12)13)30(3)39(40(33)53-46)52-41(48)34-22-21-25-47(34)56(15,16)43(5,6)7/h21-26,28,30-33,35-40H,27H2,1-20H3/b29-26-/t28-,30-,31-,32-,33-,35+,36+,37+,38-,39-,40+,46+/m1/s1
InChIKeyJKWGJYGEHWTKES-UBQUQNHNSA-N
MW858.39 g/mol
LogP10.79
Rot. Bonds9

About [(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate

[(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate (PubChem CID 140815366) has the molecular formula C46H79NO8Si3 and a molecular weight of 858.39 g/mol. Its IUPAC name is [(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate
PubChem CID140815366
Molecular FormulaC46H79NO8Si3
Molecular Weight858.39 g/mol
Exact Mass857.51
IUPAC Name[(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate
SMILESCO[C@H]1C[C@H]2C=C[C@H]3[C@@H]4O[C@]2(/C(C)=C\[C@@H](C)[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)OC1=O)[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]4OC(=O)c1cccn1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H79NO8Si3/c1-28-26-29(2)46-32(27-35(50-14)42(49)51-37(28)31(4)54-57(17,18)44(8,9)10)23-24-33-36(46)38(55-58(19,20)45(11,12)13)30(3)39(40(33)53-46)52-41(48)34-22-21-25-47(34)56(15,16)43(5,6)7/h21-26,28,30-33,35-40H,27H2,1-20H3/b29-26-/t28-,30-,31-,32-,33-,35+,36+,37+,38-,39-,40+,46+/m1/s1
InChIKeyJKWGJYGEHWTKES-UBQUQNHNSA-N
XLogP10.79
TPSA94.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.39
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate?
The IUPAC name of [(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate (CID 140815366) is [(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate.
What is the SMILES notation for [(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate?
The canonical SMILES for [(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate is CO[C@H]1C[C@H]2C=C[C@H]3[C@@H]4O[C@]2(/C(C)=C\[C@@H](C)[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)OC1=O)[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]4OC(=O)c1cccn1[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate?
The InChIKey is JKWGJYGEHWTKES-UBQUQNHNSA-N. The full InChI is InChI=1S/C46H79NO8Si3/c1-28-26-29(2)46-32(27-35(50-14)42(49)51-37(28)31(4)54-57(17,18)44(8,9)10)23-24-33-36(46)38(55-58(19,20)45(11,12)13)30(3)39(40(33)53-46)52-41(48)34-22-21-25-47(34)56(15,16)43(5,6)7/h21-26,28,30-33,35-40H,27H2,1-20H3/b29-26-/t28-,30-,31-,32-,33-,35+,36+,37+,38-,39-,40+,46+/m1/s1.
What are the key properties of [(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate?
[(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate has a molecular weight of 858.39 g/mol, XLogP of 10.79, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R,5S,6R,7S,8R,11S,13S,16S,17R,18Z)-6-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1-[tert-butyl(dimethyl)silyl]pyrrole-2-carboxylate is sourced from PubChem (CID 140815366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).