[(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-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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate

C59H93BrO15SSi2 — CID 140738639

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-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]-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-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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate (PubChem CID 140738639) has the molecular formula C59H93BrO15SSi2 and a molecular weight of 1210.52 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-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]-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-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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate
• PubChem CID: 140738639
• Molecular Formula: C59H93BrO15SSi2
• Molecular Weight: 1210.52 g/mol
• Exact Mass: 1208.50
• 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-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]-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](CCC=O)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/C59H93BrO15SSi2/c1-35-18-21-44(22-19-35)76(63,64)74-42(28-37(3)60)24-25-59-33-50-53(72-59)54-55(71-50)56(73-59)52-46(70-54)23-20-41(68-52)29-39(62)30-45-48(32-47-38(4)36(2)27-40(67-47)17-16-26-61)69-49(51(45)65-11)31-43(75-78(14,15)58(8,9)10)34-66-77(12,13)57(5,6)7/h18-19,21-22,26,36,40-43,45-56H,3-4,16-17,20,23-25,27-34H2,1-2,5-15H3/t36-,40+,41-,42-,43+,45+,46+,47-,48+,49-,50-,51-,52+,53+,54+,55-,56-,59+/m1/s1
• InChIKey: DQDKVIZSWYLFHK-RRKXIVEPSA-N
• XLogP: 11.38
• TPSA: 169.81 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.52
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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'}

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-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]-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-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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate (CID 140738639) 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-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]-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-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]-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-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]-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](CCC=O)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-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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate?

The InChIKey is DQDKVIZSWYLFHK-RRKXIVEPSA-N. The full InChI is InChI=1S/C59H93BrO15SSi2/c1-35-18-21-44(22-19-35)76(63,64)74-42(28-37(3)60)24-25-59-33-50-53(72-59)54-55(71-50)56(73-59)52-46(70-54)23-20-41(68-52)29-39(62)30-45-48(32-47-38(4)36(2)27-40(67-47)17-16-26-61)69-49(51(45)65-11)31-43(75-78(14,15)58(8,9)10)34-66-77(12,13)57(5,6)7/h18-19,21-22,26,36,40-43,45-56H,3-4,16-17,20,23-25,27-34H2,1-2,5-15H3/t36-,40+,41-,42-,43+,45+,46+,47-,48+,49-,50-,51-,52+,53+,54+,55-,56-,59+/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-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]-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-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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate has a molecular weight of 1210.52 g/mol, XLogP of 11.38, 25 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-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]-5-bromohex-5-en-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 140738639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).