[(1S,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C70H112O13Si3 — CID 57327164

IUPAC[(1S,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=C1C[C@H]2C[C@@H]3O[C@H](C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C\[C@@H](C1)O2)C[C@H](O[Si](C)(C)C(C)(C)C)C3(C)C
InChIInChI=1S/C70H112O13Si3/c1-21-22-23-24-31-36-61(71)80-64-50(42-62(72)75-16)41-54-44-56(48-76-84(17,18)65(3,4)5)79-63(73)47-55(82-86(67(9,10)11,57-32-27-25-28-33-57)58-34-29-26-30-35-58)43-53-46-60(83-85(19,20)66(6,7)8)69(14,15)59(78-53)45-52-40-49(2)39-51(77-52)37-38-68(12,13)70(64,74)81-54/h25-30,32-35,37-38,42,51-56,59-60,64,74H,2,21-24,31,36,39-41,43-48H2,1,3-20H3/b38-37-,50-42+/t51-,52-,53+,54-,55+,56+,59-,60-,64-,70+/m0/s1
InChIKeyRBYLYKHBHVEUQF-AHJGVQOLSA-N
MW1245.91 g/mol
LogP14.55
Rot. Bonds17

About [(1S,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

[(1S,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 57327164) has the molecular formula C70H112O13Si3 and a molecular weight of 1245.91 g/mol. Its IUPAC name is [(1S,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.

Molecular Properties

Compound Name[(1S,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
PubChem CID57327164
Molecular FormulaC70H112O13Si3
Molecular Weight1245.91 g/mol
Exact Mass1244.74
IUPAC Name[(1S,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=C1C[C@H]2C[C@@H]3O[C@H](C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C\[C@@H](C1)O2)C[C@H](O[Si](C)(C)C(C)(C)C)C3(C)C
InChIInChI=1S/C70H112O13Si3/c1-21-22-23-24-31-36-61(71)80-64-50(42-62(72)75-16)41-54-44-56(48-76-84(17,18)65(3,4)5)79-63(73)47-55(82-86(67(9,10)11,57-32-27-25-28-33-57)58-34-29-26-30-35-58)43-53-46-60(83-85(19,20)66(6,7)8)69(14,15)59(78-53)45-52-40-49(2)39-51(77-52)37-38-68(12,13)70(64,74)81-54/h25-30,32-35,37-38,42,51-56,59-60,64,74H,2,21-24,31,36,39-41,43-48H2,1,3-20H3/b38-37-,50-42+/t51-,52-,53+,54-,55+,56+,59-,60-,64-,70+/m0/s1
InChIKeyRBYLYKHBHVEUQF-AHJGVQOLSA-N
XLogP14.55
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.91
LogP ≤ 514.55
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,3S,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-methylidene-19-oxo-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,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The IUPAC name of [(1S,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 57327164) is [(1S,3S,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-methylidene-19-oxo-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,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The canonical SMILES for [(1S,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is C=C1C[C@H]2C[C@@H]3O[C@H](C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C\[C@@H](C1)O2)C[C@H](O[Si](C)(C)C(C)(C)C)C3(C)C.
What is the InChIKey of [(1S,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The InChIKey is RBYLYKHBHVEUQF-AHJGVQOLSA-N. The full InChI is InChI=1S/C70H112O13Si3/c1-21-22-23-24-31-36-61(71)80-64-50(42-62(72)75-16)41-54-44-56(48-76-84(17,18)65(3,4)5)79-63(73)47-55(82-86(67(9,10)11,57-32-27-25-28-33-57)58-34-29-26-30-35-58)43-53-46-60(83-85(19,20)66(6,7)8)69(14,15)59(78-53)45-52-40-49(2)39-51(77-52)37-38-68(12,13)70(64,74)81-54/h25-30,32-35,37-38,42,51-56,59-60,64,74H,2,21-24,31,36,39-41,43-48H2,1,3-20H3/b38-37-,50-42+/t51-,52-,53+,54-,55+,56+,59-,60-,64-,70+/m0/s1.
What are the key properties of [(1S,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
[(1S,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate has a molecular weight of 1245.91 g/mol, XLogP of 14.55, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,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-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is sourced from PubChem (CID 57327164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).