[(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one

C103H164Br2O22SSi2 — CID 159996918

About [(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one

[(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one (PubChem CID 159996918) has the molecular formula C103H164Br2O22SSi2 and a molecular weight of 2002.47 g/mol. Its IUPAC name is [(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one.

Molecular Properties

• Compound Name: [(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one
• PubChem CID: 159996918
• Molecular Formula: C103H164Br2O22SSi2
• Molecular Weight: 2002.47 g/mol
• Exact Mass: 1998.93
• IUPAC Name: [(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one
• SMILES: C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4C(O1)[C@H]1O[C@@H](CC(=O)CC5C(C[C@H]6O[C@@H](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]4[C@H]3O2)OS(=O)(=O)c1ccc(C)cc1.C=C(Br)C[C@H](O)CC[C@@]12C[C@H]3O[C@H]4C(O1)[C@H]1O[C@@H](CC(=O)CC5C(C[C@H]6O[C@@H](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]4[C@H]3O2
• InChI: InChI=1S/C55H85BrO12SSi.C48H79BrO10Si/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;1-12-13-14-34-20-28(3)30(5)39(53-34)24-40-36(31(6)38(55-40)19-27(2)26-52-60(10,11)47(7,8)9)23-33(51)22-35-15-16-37-42(54-35)46-45-44(56-37)43-41(57-45)25-48(58-43,59-46)18-17-32(50)21-29(4)49/h16-17,19-20,33-34,37,39-41,43-53H,5-6,13-15,18,21-31H2,1-4,7-12H3;27-28,31-32,34-46,50H,4-5,12-26H2,1-3,6-11H3/t33-,34+,37+,39-,40+,41+,43?,44-,45+,46+,47?,48+,49-,50-,51-,52+,53?,55-;27-,28+,31+,32+,34-,35+,36?,37-,38+,39+,40?,41+,42-,43-,44-,45+,46?,48-/m00/s1
• InChIKey: OHQPMHBAPFALRM-GPTXTRMKSA-N
• XLogP: 21.20
• TPSA: 245.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.47
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one?

The IUPAC name of [(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one (CID 159996918) is [(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one.

What is the SMILES notation for [(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one?

The canonical SMILES for [(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one is C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4C(O1)[C@H]1O[C@@H](CC(=O)CC5C(C[C@H]6O[C@@H](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]4[C@H]3O2)OS(=O)(=O)c1ccc(C)cc1.C=C(Br)C[C@H](O)CC[C@@]12C[C@H]3O[C@H]4C(O1)[C@H]1O[C@@H](CC(=O)CC5C(C[C@H]6O[C@@H](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]4[C@H]3O2.

What is the InChIKey of [(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one?

The InChIKey is OHQPMHBAPFALRM-GPTXTRMKSA-N. The full InChI is InChI=1S/C55H85BrO12SSi.C48H79BrO10Si/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;1-12-13-14-34-20-28(3)30(5)39(53-34)24-40-36(31(6)38(55-40)19-27(2)26-52-60(10,11)47(7,8)9)23-33(51)22-35-15-16-37-42(54-35)46-45-44(56-37)43-41(57-45)25-48(58-43,59-46)18-17-32(50)21-29(4)49/h16-17,19-20,33-34,37,39-41,43-53H,5-6,13-15,18,21-31H2,1-4,7-12H3;27-28,31-32,34-46,50H,4-5,12-26H2,1-3,6-11H3/t33-,34+,37+,39-,40+,41+,43?,44-,45+,46+,47?,48+,49-,50-,51-,52+,53?,55-;27-,28+,31+,32+,34-,35+,36?,37-,38+,39+,40?,41+,42-,43-,44-,45+,46?,48-/m00/s1.

What are the key properties of [(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one?

[(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one has a molecular weight of 2002.47 g/mol, XLogP of 21.20, 41 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-bromo-1-[(2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,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;1-[(2S,4R,7S,9R,10S,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one is sourced from PubChem (CID 159996918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).