[(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane

C110H170Br2O25S2Si2 — CID 158169680

IUPAC[(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane
SMILESC.C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1OC(CC(=O)C[C@@H]5[C@@H](C)[C@@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@H]5CC5O[C@@H](CCC=O)C[C@@H](C)C5=C)CC[C@@H]1O[C@H]4[C@H]3O2)OS(=O)(=O)c1ccc(C)cc1.C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1OC(CC(=O)C[C@@H]5[C@@H](C)[C@@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@H]5CC5O[C@@H](CCCC)C[C@@H](C)C5=C)CC[C@@H]1O[C@H]4[C@H]3O2)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C55H85BrO12SSi.C54H81BrO13SSi.CH4/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;1-31-14-17-41(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;/h16-17,19-20,33-34,37,39-41,43-53H,5-6,13-15,18,21-31H2,1-4,7-12H3;14-15,17-18,22,32-33,36,38-40,42-52H,4-5,12-13,16,19-21,23-30H2,1-3,6-11H3;1H4/t33-,34+,37+,39-,40?,41+,43+,44-,45+,46?,47-,48+,49-,50-,51-,52+,53-,55-;32-,33+,36+,38-,39?,40+,42+,43-,44+,45?,46-,47+,48-,49-,50-,51+,52-,54-;/m00./s1
InChIKeyFXHHOAAMJURCCE-OEWFMJIXSA-N
MW2172.66 g/mol
LogP22.35
Rot. Bonds44

About [(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane

[(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane (PubChem CID 158169680) has the molecular formula C110H170Br2O25S2Si2 and a molecular weight of 2172.66 g/mol. Its IUPAC name is [(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane.

Molecular Properties

Compound Name[(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane
PubChem CID158169680
Molecular FormulaC110H170Br2O25S2Si2
Molecular Weight2172.66 g/mol
Exact Mass2168.94
IUPAC Name[(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane
SMILESC.C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1OC(CC(=O)C[C@@H]5[C@@H](C)[C@@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@H]5CC5O[C@@H](CCC=O)C[C@@H](C)C5=C)CC[C@@H]1O[C@H]4[C@H]3O2)OS(=O)(=O)c1ccc(C)cc1.C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1OC(CC(=O)C[C@@H]5[C@@H](C)[C@@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@H]5CC5O[C@@H](CCCC)C[C@@H](C)C5=C)CC[C@@H]1O[C@H]4[C@H]3O2)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C55H85BrO12SSi.C54H81BrO13SSi.CH4/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;1-31-14-17-41(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;/h16-17,19-20,33-34,37,39-41,43-53H,5-6,13-15,18,21-31H2,1-4,7-12H3;14-15,17-18,22,32-33,36,38-40,42-52H,4-5,12-13,16,19-21,23-30H2,1-3,6-11H3;1H4/t33-,34+,37+,39-,40?,41+,43+,44-,45+,46?,47-,48+,49-,50-,51-,52+,53-,55-;32-,33+,36+,38-,39?,40+,42+,43-,44+,45?,46-,47+,48-,49-,50-,51+,52-,54-;/m00./s1
InChIKeyFXHHOAAMJURCCE-OEWFMJIXSA-N
XLogP22.35
TPSA285.63 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds44
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002172.66
LogP ≤ 522.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane?
The IUPAC name of [(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane (CID 158169680) is [(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane.
What is the SMILES notation for [(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane?
The canonical SMILES for [(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane is C.C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1OC(CC(=O)C[C@@H]5[C@@H](C)[C@@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@H]5CC5O[C@@H](CCC=O)C[C@@H](C)C5=C)CC[C@@H]1O[C@H]4[C@H]3O2)OS(=O)(=O)c1ccc(C)cc1.C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1OC(CC(=O)C[C@@H]5[C@@H](C)[C@@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@H]5CC5O[C@@H](CCCC)C[C@@H](C)C5=C)CC[C@@H]1O[C@H]4[C@H]3O2)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane?
The InChIKey is FXHHOAAMJURCCE-OEWFMJIXSA-N. The full InChI is InChI=1S/C55H85BrO12SSi.C54H81BrO13SSi.CH4/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;1-31-14-17-41(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;/h16-17,19-20,33-34,37,39-41,43-53H,5-6,13-15,18,21-31H2,1-4,7-12H3;14-15,17-18,22,32-33,36,38-40,42-52H,4-5,12-13,16,19-21,23-30H2,1-3,6-11H3;1H4/t33-,34+,37+,39-,40?,41+,43+,44-,45+,46?,47-,48+,49-,50-,51-,52+,53-,55-;32-,33+,36+,38-,39?,40+,42+,43-,44+,45?,46-,47+,48-,49-,50-,51+,52-,54-;/m00./s1.
What are the key properties of [(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane?
[(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane has a molecular weight of 2172.66 g/mol, XLogP of 22.35, 44 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-bromo-1-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-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-[(1S,2S,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-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;methane is sourced from PubChem (CID 158169680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).