[(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate

C65H109BrO15SSi3 — CID 140738649

About [(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate

[(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate (PubChem CID 140738649) has the molecular formula C65H109BrO15SSi3 and a molecular weight of 1326.80 g/mol. Its IUPAC name is [(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate
• PubChem CID: 140738649
• Molecular Formula: C65H109BrO15SSi3
• Molecular Weight: 1326.80 g/mol
• Exact Mass: 1324.60
• IUPAC Name: [(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate
• SMILES: C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@@H]4[C@@H](O[C@H]5CC[C@H](CC(=O)C[C@@H]6[C@@H](OC)[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]6C[C@H]6O[C@@H](CCCO[Si](CC)(CC)CC)C[C@@H](C)C6=C)O[C@@H]5[C@H]4O1)[C@H]3O2)OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C65H109BrO15SSi3/c1-19-85(20-2,21-3)71-32-22-23-46-33-42(5)44(7)53(73-46)38-54-51(57(70-14)55(75-54)37-49(81-84(17,18)64(11,12)13)40-72-83(15,16)63(8,9)10)36-45(67)35-47-26-29-52-58(74-47)62-61-60(76-52)59-56(77-61)39-65(78-59,79-62)31-30-48(34-43(6)66)80-82(68,69)50-27-24-41(4)25-28-50/h24-25,27-28,42,46-49,51-62H,6-7,19-23,26,29-40H2,1-5,8-18H3/t42-,46+,47-,48-,49+,51+,52+,53-,54+,55-,56-,57-,58+,59+,60+,61-,62-,65+/m1/s1
• InChIKey: HYYNIVOQDCZFDF-ZPXIBMIZSA-N
• XLogP: 14.21
• TPSA: 161.97 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.80
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate?

The IUPAC name of [(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate (CID 140738649) is [(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate is C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@@H]4[C@@H](O[C@H]5CC[C@H](CC(=O)C[C@@H]6[C@@H](OC)[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]6C[C@H]6O[C@@H](CCCO[Si](CC)(CC)CC)C[C@@H](C)C6=C)O[C@@H]5[C@H]4O1)[C@H]3O2)OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate?

The InChIKey is HYYNIVOQDCZFDF-ZPXIBMIZSA-N. The full InChI is InChI=1S/C65H109BrO15SSi3/c1-19-85(20-2,21-3)71-32-22-23-46-33-42(5)44(7)53(73-46)38-54-51(57(70-14)55(75-54)37-49(81-84(17,18)64(11,12)13)40-72-83(15,16)63(8,9)10)36-45(67)35-47-26-29-52-58(74-47)62-61-60(76-52)59-56(77-61)39-65(78-59,79-62)31-30-48(34-43(6)66)80-82(68,69)50-27-24-41(4)25-28-50/h24-25,27-28,42,46-49,51-62H,6-7,19-23,26,29-40H2,1-5,8-18H3/t42-,46+,47-,48-,49+,51+,52+,53-,54+,55-,56-,57-,58+,59+,60+,61-,62-,65+/m1/s1.

What are the key properties of [(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate?

[(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate has a molecular weight of 1326.80 g/mol, XLogP of 14.21, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 140738649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).