[(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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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

C55H85BrO12SSi — CID 160523292

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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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(CCCC)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/C55H85BrO12SSi/c1-13-14-15-39-25-34(4)36(6)46(61-39)29-47-43(37(7)45(63-47)24-33(3)31-60-70(11,12)54(8,9)10)28-38(57)27-40-18-21-44-49(62-40)53-52-51(64-44)50-48(65-52)30-55(66-50,67-53)23-22-41(26-35(5)56)68-69(58,59)42-19-16-32(2)17-20-42/h16-17,19-20,33-34,37,39-41,43-53H,5-6,13-15,18,21-31H2,1-4,7-12H3/t33-,34+,37+,39?,40+,41+,43+,44-,45+,46+,47?,48+,49-,50?,51-,52+,53?,55-/m0/s1
InChIKeyMYTAPZKGNXMOLX-VCBDANGDSA-N
MW1078.33 g/mol
LogP11.46
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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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 160523292) has the molecular formula C55H85BrO12SSi and a molecular weight of 1078.33 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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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 CID160523292
Molecular FormulaC55H85BrO12SSi
Molecular Weight1078.33 g/mol
Exact Mass1076.47
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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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(CCCC)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/C55H85BrO12SSi/c1-13-14-15-39-25-34(4)36(6)46(61-39)29-47-43(37(7)45(63-47)24-33(3)31-60-70(11,12)54(8,9)10)28-38(57)27-40-18-21-44-49(62-40)53-52-51(64-44)50-48(65-52)30-55(66-50,67-53)23-22-41(26-35(5)56)68-69(58,59)42-19-16-32(2)17-20-42/h16-17,19-20,33-34,37,39-41,43-53H,5-6,13-15,18,21-31H2,1-4,7-12H3/t33-,34+,37+,39?,40+,41+,43+,44-,45+,46+,47?,48+,49-,50?,51-,52+,53?,55-/m0/s1
InChIKeyMYTAPZKGNXMOLX-VCBDANGDSA-N
XLogP11.46
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.33
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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 160523292) 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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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(CCCC)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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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 MYTAPZKGNXMOLX-VCBDANGDSA-N. The full InChI is InChI=1S/C55H85BrO12SSi/c1-13-14-15-39-25-34(4)36(6)46(61-39)29-47-43(37(7)45(63-47)24-33(3)31-60-70(11,12)54(8,9)10)28-38(57)27-40-18-21-44-49(62-40)53-52-51(64-44)50-48(65-52)30-55(66-50,67-53)23-22-41(26-35(5)56)68-69(58,59)42-19-16-32(2)17-20-42/h16-17,19-20,33-34,37,39-41,43-53H,5-6,13-15,18,21-31H2,1-4,7-12H3/t33-,34+,37+,39?,40+,41+,43+,44-,45+,46+,47?,48+,49-,50?,51-,52+,53?,55-/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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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 1078.33 g/mol, XLogP of 11.46, 22 rotatable bonds, 0 hydrogen bond donors, and 12 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]-2-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-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 160523292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).