(1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one

C80H138O13Si5 — CID 11194235

IUPAC(1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]2(C)O[C@@]3(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1C[C@@H]1O[C@]2(C)C[C@]3(C)O[C@@H]4C=C[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]4C[C@H]3O[C@H]2CCC1=O
InChIInChI=1S/C80H138O13Si5/c1-28-96(29-2,30-3)90-66-52-77(20)69(51-70-80(23,92-77)71(91-97(55(4)5,56(6)7)57(8)9)48-58(84-70)38-37-47-82-98(75(16,17)18,59-39-33-31-34-40-59)60-41-35-32-36-42-60)85-64(66)49-63-61(81)43-44-67-78(21,89-63)54-79(22)68(87-67)50-65-62(88-79)45-46-76(19,93-95(26,27)74(13,14)15)72(86-65)53-83-94(24,25)73(10,11)12/h31-36,39-42,45-46,55-58,62-72H,28-30,37-38,43-44,47-54H2,1-27H3/t58-,62+,63-,64+,65-,66-,67-,68+,69-,70+,71-,72+,76-,77+,78+,79-,80+/m0/s1
InChIKeyUGVMRKQQSDSPDR-GHVDLUJBSA-N
MW1448.40 g/mol
LogP18.27
Rot. Bonds24

About (1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one

(1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one (PubChem CID 11194235) has the molecular formula C80H138O13Si5 and a molecular weight of 1448.40 g/mol. Its IUPAC name is (1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one.

Molecular Properties

Compound Name(1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one
PubChem CID11194235
Molecular FormulaC80H138O13Si5
Molecular Weight1448.40 g/mol
Exact Mass1446.90
IUPAC Name(1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]2(C)O[C@@]3(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1C[C@@H]1O[C@]2(C)C[C@]3(C)O[C@@H]4C=C[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]4C[C@H]3O[C@H]2CCC1=O
InChIInChI=1S/C80H138O13Si5/c1-28-96(29-2,30-3)90-66-52-77(20)69(51-70-80(23,92-77)71(91-97(55(4)5,56(6)7)57(8)9)48-58(84-70)38-37-47-82-98(75(16,17)18,59-39-33-31-34-40-59)60-41-35-32-36-42-60)85-64(66)49-63-61(81)43-44-67-78(21,89-63)54-79(22)68(87-67)50-65-62(88-79)45-46-76(19,93-95(26,27)74(13,14)15)72(86-65)53-83-94(24,25)73(10,11)12/h31-36,39-42,45-46,55-58,62-72H,28-30,37-38,43-44,47-54H2,1-27H3/t58-,62+,63-,64+,65-,66-,67-,68+,69-,70+,71-,72+,76-,77+,78+,79-,80+/m0/s1
InChIKeyUGVMRKQQSDSPDR-GHVDLUJBSA-N
XLogP18.27
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001448.40
LogP ≤ 518.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one?
The IUPAC name of (1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one (CID 11194235) is (1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one.
What is the SMILES notation for (1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one?
The canonical SMILES for (1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one is CC[Si](CC)(CC)O[C@H]1C[C@@]2(C)O[C@@]3(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1C[C@@H]1O[C@]2(C)C[C@]3(C)O[C@@H]4C=C[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]4C[C@H]3O[C@H]2CCC1=O.
What is the InChIKey of (1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one?
The InChIKey is UGVMRKQQSDSPDR-GHVDLUJBSA-N. The full InChI is InChI=1S/C80H138O13Si5/c1-28-96(29-2,30-3)90-66-52-77(20)69(51-70-80(23,92-77)71(91-97(55(4)5,56(6)7)57(8)9)48-58(84-70)38-37-47-82-98(75(16,17)18,59-39-33-31-34-40-59)60-41-35-32-36-42-60)85-64(66)49-63-61(81)43-44-67-78(21,89-63)54-79(22)68(87-67)50-65-62(88-79)45-46-76(19,93-95(26,27)74(13,14)15)72(86-65)53-83-94(24,25)73(10,11)12/h31-36,39-42,45-46,55-58,62-72H,28-30,37-38,43-44,47-54H2,1-27H3/t58-,62+,63-,64+,65-,66-,67-,68+,69-,70+,71-,72+,76-,77+,78+,79-,80+/m0/s1.
What are the key properties of (1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one?
(1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one has a molecular weight of 1448.40 g/mol, XLogP of 18.27, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one is sourced from PubChem (CID 11194235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).