[(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate

C60H87BrO13SSi — CID 160866462

About [(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate

[(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate (PubChem CID 160866462) has the molecular formula C60H87BrO13SSi and a molecular weight of 1156.40 g/mol. Its IUPAC name is [(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate
• PubChem CID: 160866462
• Molecular Formula: C60H87BrO13SSi
• Molecular Weight: 1156.40 g/mol
• Exact Mass: 1154.48
• IUPAC Name: [(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate
• SMILES: C=C(Br)C[C@@H](CC[C@@]12CC3O[C@H]4C(O1)[C@H]1O[C@@H](CC(O)C(C5C[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)S(=O)(=O)c5ccccc5)CC[C@@H]1O[C@H]4[C@H]3O2)OC(=O)c1ccccc1
• InChI: InChI=1S/C60H87BrO13SSi/c1-11-12-21-41-29-37(3)39(5)49(67-41)33-50-46(31-44(68-50)28-36(2)35-66-76(9,10)59(6,7)8)57(75(64,65)45-22-17-14-18-23-45)47(62)32-42-24-25-48-52(69-42)56-55-54(71-48)53-51(72-55)34-60(73-53,74-56)27-26-43(30-38(4)61)70-58(63)40-19-15-13-16-20-40/h13-20,22-23,36-37,41-44,46-57,62H,4-5,11-12,21,24-35H2,1-3,6-10H3/t36-,37+,41-,42+,43+,44+,46?,47?,48-,49?,50-,51?,52-,53-,54-,55+,56?,57?,60-/m0/s1
• InChIKey: DZOVABJDAWYDRE-QHFWHXQLSA-N
• XLogP: 11.60
• TPSA: 154.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.40
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate?

The IUPAC name of [(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate (CID 160866462) is [(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate.

What is the SMILES notation for [(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate?

The canonical SMILES for [(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate is C=C(Br)C[C@@H](CC[C@@]12CC3O[C@H]4C(O1)[C@H]1O[C@@H](CC(O)C(C5C[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)S(=O)(=O)c5ccccc5)CC[C@@H]1O[C@H]4[C@H]3O2)OC(=O)c1ccccc1.

What is the InChIKey of [(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate?

The InChIKey is DZOVABJDAWYDRE-QHFWHXQLSA-N. The full InChI is InChI=1S/C60H87BrO13SSi/c1-11-12-21-41-29-37(3)39(5)49(67-41)33-50-46(31-44(68-50)28-36(2)35-66-76(9,10)59(6,7)8)57(75(64,65)45-22-17-14-18-23-45)47(62)32-42-24-25-48-52(69-42)56-55-54(71-48)53-51(72-55)34-60(73-53,74-56)27-26-43(30-38(4)61)70-58(63)40-19-15-13-16-20-40/h13-20,22-23,36-37,41-44,46-57,62H,4-5,11-12,21,24-35H2,1-3,6-10H3/t36-,37+,41-,42+,43+,44+,46?,47?,48-,49?,50-,51?,52-,53-,54-,55+,56?,57?,60-/m0/s1.

What are the key properties of [(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate?

[(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate has a molecular weight of 1156.40 g/mol, XLogP of 11.60, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate is sourced from PubChem (CID 160866462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).