[(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate

C60H95BrO12Si2 — CID 174137350

About [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate

[(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate (PubChem CID 174137350) has the molecular formula C60H95BrO12Si2 and a molecular weight of 1144.48 g/mol. Its IUPAC name is [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
• PubChem CID: 174137350
• Molecular Formula: C60H95BrO12Si2
• Molecular Weight: 1144.48 g/mol
• Exact Mass: 1142.55
• IUPAC Name: [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
• SMILES: C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CC(=O)C[C@H]5C(C[C@H]6O[C@@H](CCCO[Si](CC)(CC)CC)C[C@@H](C)C6=C)O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]5C)CC[C@@H]1O[C@H]4C3O2)OC(=O)c1ccccc1
• InChI: InChI=1S/C60H95BrO12Si2/c1-14-75(15-2,16-3)64-28-20-23-44-30-38(5)40(7)50(66-44)34-51-47(41(8)49(69-51)29-37(4)36-65-74(12,13)59(9,10)11)33-43(62)32-45-24-25-48-53(67-45)57-56-55(70-48)54-52(71-56)35-60(72-54,73-57)27-26-46(31-39(6)61)68-58(63)42-21-18-17-19-22-42/h17-19,21-22,37-38,41,44-57H,6-7,14-16,20,23-36H2,1-5,8-13H3/t37-,38+,41+,44-,45+,46+,47+,48-,49+,50+,51?,52+,53-,54?,55-,56+,57-,60-/m0/s1
• InChIKey: RGGUYZJQVYVSLC-CWLYBRTMSA-N
• XLogP: 13.22
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.48
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate?

The IUPAC name of [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate (CID 174137350) is [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate.

What is the SMILES notation for [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate?

The canonical SMILES for [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate is C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CC(=O)C[C@H]5C(C[C@H]6O[C@@H](CCCO[Si](CC)(CC)CC)C[C@@H](C)C6=C)O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]5C)CC[C@@H]1O[C@H]4C3O2)OC(=O)c1ccccc1.

What is the InChIKey of [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate?

The InChIKey is RGGUYZJQVYVSLC-CWLYBRTMSA-N. The full InChI is InChI=1S/C60H95BrO12Si2/c1-14-75(15-2,16-3)64-28-20-23-44-30-38(5)40(7)50(66-44)34-51-47(41(8)49(69-51)29-37(4)36-65-74(12,13)59(9,10)11)33-43(62)32-45-24-25-48-53(67-45)57-56-55(70-48)54-52(71-56)35-60(72-54,73-57)27-26-46(31-39(6)61)68-58(63)42-21-18-17-19-22-42/h17-19,21-22,37-38,41,44-57H,6-7,14-16,20,23-36H2,1-5,8-13H3/t37-,38+,41+,44-,45+,46+,47+,48-,49+,50+,51?,52+,53-,54?,55-,56+,57-,60-/m0/s1.

What are the key properties of [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate?

[(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate has a molecular weight of 1144.48 g/mol, XLogP of 13.22, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate is sourced from PubChem (CID 174137350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).