[(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C63H96O13Si2 — CID 57327142

IUPAC[(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]3CCC(C)(C)[C@H](C[C@@H]4CC(=O)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C63H96O13Si2/c1-15-16-17-18-25-30-55(65)74-58-44(36-56(66)69-12)35-49-40-51(43-70-77(13,14)59(2,3)4)73-57(67)42-50(76-78(60(5,6)7,52-26-21-19-22-27-52)53-28-23-20-24-29-53)39-47-31-33-61(8,9)54(72-47)41-48-38-45(64)37-46(71-48)32-34-62(10,11)63(58,68)75-49/h19-24,26-29,32,34,36,46-51,54,58,68H,15-18,25,30-31,33,35,37-43H2,1-14H3/b34-32-,44-36+/t46-,47-,48-,49-,50+,51+,54-,58-,63+/m0/s1
InChIKeyZJNMVHDINQORKL-KMKBNGCFSA-N
MW1117.62 g/mol
LogP11.56
Rot. Bonds15

About [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

[(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 57327142) has the molecular formula C63H96O13Si2 and a molecular weight of 1117.62 g/mol. Its IUPAC name is [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.

Molecular Properties

Compound Name[(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
PubChem CID57327142
Molecular FormulaC63H96O13Si2
Molecular Weight1117.62 g/mol
Exact Mass1116.64
IUPAC Name[(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]3CCC(C)(C)[C@H](C[C@@H]4CC(=O)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C63H96O13Si2/c1-15-16-17-18-25-30-55(65)74-58-44(36-56(66)69-12)35-49-40-51(43-70-77(13,14)59(2,3)4)73-57(67)42-50(76-78(60(5,6)7,52-26-21-19-22-27-52)53-28-23-20-24-29-53)39-47-31-33-61(8,9)54(72-47)41-48-38-45(64)37-46(71-48)32-34-62(10,11)63(58,68)75-49/h19-24,26-29,32,34,36,46-51,54,58,68H,15-18,25,30-31,33,35,37-43H2,1-14H3/b34-32-,44-36+/t46-,47-,48-,49-,50+,51+,54-,58-,63+/m0/s1
InChIKeyZJNMVHDINQORKL-KMKBNGCFSA-N
XLogP11.56
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.62
LogP ≤ 511.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The IUPAC name of [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 57327142) is [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.
What is the SMILES notation for [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The canonical SMILES for [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]3CCC(C)(C)[C@H](C[C@@H]4CC(=O)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3.
What is the InChIKey of [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The InChIKey is ZJNMVHDINQORKL-KMKBNGCFSA-N. The full InChI is InChI=1S/C63H96O13Si2/c1-15-16-17-18-25-30-55(65)74-58-44(36-56(66)69-12)35-49-40-51(43-70-77(13,14)59(2,3)4)73-57(67)42-50(76-78(60(5,6)7,52-26-21-19-22-27-52)53-28-23-20-24-29-53)39-47-31-33-61(8,9)54(72-47)41-48-38-45(64)37-46(71-48)32-34-62(10,11)63(58,68)75-49/h19-24,26-29,32,34,36,46-51,54,58,68H,15-18,25,30-31,33,35,37-43H2,1-14H3/b34-32-,44-36+/t46-,47-,48-,49-,50+,51+,54-,58-,63+/m0/s1.
What are the key properties of [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
[(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate has a molecular weight of 1117.62 g/mol, XLogP of 11.56, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dioxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is sourced from PubChem (CID 57327142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).