[(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate

C54H81BrO13SSi — CID 160523291

IUPAC[(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate
SMILESC=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4C(O1)[C@H]1O[C@@H](CC(=O)C[C@H]5C(C[C@H]6OC(CCC=O)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)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C54H81BrO13SSi/c1-31-14-17-41(18-15-31)69(58,59)68-40(25-34(4)55)20-21-54-29-47-49(66-54)50-51(65-47)52(67-54)48-43(64-50)19-16-39(62-48)26-37(57)27-42-36(6)44(23-32(2)30-60-70(10,11)53(7,8)9)63-46(42)28-45-35(5)33(3)24-38(61-45)13-12-22-56/h14-15,17-18,22,32-33,36,38-40,42-52H,4-5,12-13,16,19-21,23-30H2,1-3,6-11H3/t32-,33+,36+,38?,39+,40+,42+,43-,44+,45+,46?,47+,48-,49?,50-,51+,52?,54-/m0/s1
InChIKeyVJPMCIFQNUXOMQ-BKYRDJEVSA-N
MW1078.29 g/mol
LogP10.25
Rot. Bonds22

About [(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate

[(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate (PubChem CID 160523291) has the molecular formula C54H81BrO13SSi and a molecular weight of 1078.29 g/mol. Its IUPAC name is [(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate
PubChem CID160523291
Molecular FormulaC54H81BrO13SSi
Molecular Weight1078.29 g/mol
Exact Mass1076.44
IUPAC Name[(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate
SMILESC=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4C(O1)[C@H]1O[C@@H](CC(=O)C[C@H]5C(C[C@H]6OC(CCC=O)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)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C54H81BrO13SSi/c1-31-14-17-41(18-15-31)69(58,59)68-40(25-34(4)55)20-21-54-29-47-49(66-54)50-51(65-47)52(67-54)48-43(64-50)19-16-39(62-48)26-37(57)27-42-36(6)44(23-32(2)30-60-70(10,11)53(7,8)9)63-46(42)28-45-35(5)33(3)24-38(61-45)13-12-22-56/h14-15,17-18,22,32-33,36,38-40,42-52H,4-5,12-13,16,19-21,23-30H2,1-3,6-11H3/t32-,33+,36+,38?,39+,40+,42+,43-,44+,45+,46?,47+,48-,49?,50-,51+,52?,54-/m0/s1
InChIKeyVJPMCIFQNUXOMQ-BKYRDJEVSA-N
XLogP10.25
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.29
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate (CID 160523291) is [(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate is C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4C(O1)[C@H]1O[C@@H](CC(=O)C[C@H]5C(C[C@H]6OC(CCC=O)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)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate?
The InChIKey is VJPMCIFQNUXOMQ-BKYRDJEVSA-N. The full InChI is InChI=1S/C54H81BrO13SSi/c1-31-14-17-41(18-15-31)69(58,59)68-40(25-34(4)55)20-21-54-29-47-49(66-54)50-51(65-47)52(67-54)48-43(64-50)19-16-39(62-48)26-37(57)27-42-36(6)44(23-32(2)30-60-70(10,11)53(7,8)9)63-46(42)28-45-35(5)33(3)24-38(61-45)13-12-22-56/h14-15,17-18,22,32-33,36,38-40,42-52H,4-5,12-13,16,19-21,23-30H2,1-3,6-11H3/t32-,33+,36+,38?,39+,40+,42+,43-,44+,45+,46?,47+,48-,49?,50-,51+,52?,54-/m0/s1.
What are the key properties of [(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate?
[(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate has a molecular weight of 1078.29 g/mol, XLogP of 10.25, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-bromo-1-[(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)-4-methyl-3-methylidene-6-(3-oxopropyl)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] 4-methylbenzenesulfonate is sourced from PubChem (CID 160523291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).