[(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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

C69H110O14Si3 — CID 57327148

IUPAC[(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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]3C[C@H](O[Si](C)(C)C(C)(C)C)C(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/C69H110O14Si3/c1-20-21-22-23-30-35-60(71)80-63-48(39-61(72)75-15)38-53-43-55(47-76-84(16,17)64(2,3)4)79-62(73)46-54(82-86(66(8,9)10,56-31-26-24-27-32-56)57-33-28-25-29-34-57)42-52-45-59(83-85(18,19)65(5,6)7)68(13,14)58(78-52)44-51-41-49(70)40-50(77-51)36-37-67(11,12)69(63,74)81-53/h24-29,31-34,36-37,39,50-55,58-59,63,74H,20-23,30,35,38,40-47H2,1-19H3/b37-36-,48-39+/t50-,51-,52+,53-,54+,55+,58-,59-,63-,69+/m0/s1
InChIKeyQQDBJNBZIMMXEZ-JAEQJFROSA-N
MW1247.88 g/mol
LogP13.56
Rot. Bonds17

About [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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 57327148) has the molecular formula C69H110O14Si3 and a molecular weight of 1247.88 g/mol. Its IUPAC name is [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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 CID57327148
Molecular FormulaC69H110O14Si3
Molecular Weight1247.88 g/mol
Exact Mass1246.72
IUPAC Name[(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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]3C[C@H](O[Si](C)(C)C(C)(C)C)C(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/C69H110O14Si3/c1-20-21-22-23-30-35-60(71)80-63-48(39-61(72)75-15)38-53-43-55(47-76-84(16,17)64(2,3)4)79-62(73)46-54(82-86(66(8,9)10,56-31-26-24-27-32-56)57-33-28-25-29-34-57)42-52-45-59(83-85(18,19)65(5,6)7)68(13,14)58(78-52)44-51-41-49(70)40-50(77-51)36-37-67(11,12)69(63,74)81-53/h24-29,31-34,36-37,39,50-55,58-59,63,74H,20-23,30,35,38,40-47H2,1-19H3/b37-36-,48-39+/t50-,51-,52+,53-,54+,55+,58-,59-,63-,69+/m0/s1
InChIKeyQQDBJNBZIMMXEZ-JAEQJFROSA-N
XLogP13.56
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.88
LogP ≤ 513.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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 57327148) is [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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]3C[C@H](O[Si](C)(C)C(C)(C)C)C(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,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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 QQDBJNBZIMMXEZ-JAEQJFROSA-N. The full InChI is InChI=1S/C69H110O14Si3/c1-20-21-22-23-30-35-60(71)80-63-48(39-61(72)75-15)38-53-43-55(47-76-84(16,17)64(2,3)4)79-62(73)46-54(82-86(66(8,9)10,56-31-26-24-27-32-56)57-33-28-25-29-34-57)42-52-45-59(83-85(18,19)65(5,6)7)68(13,14)58(78-52)44-51-41-49(70)40-50(77-51)36-37-67(11,12)69(63,74)81-53/h24-29,31-34,36-37,39,50-55,58-59,63,74H,20-23,30,35,38,40-47H2,1-19H3/b37-36-,48-39+/t50-,51-,52+,53-,54+,55+,58-,59-,63-,69+/m0/s1.
What are the key properties of [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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 1247.88 g/mol, XLogP of 13.56, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-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 57327148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).